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1-(2,4-Dinitrophenyl)-2-(2-methoxybenzylidene)hydrazine

PubChem CID
9569558
Structure
1-(2,4-Dinitrophenyl)-2-(2-methoxybenzylidene)hydrazine_small.png
1-(2,4-Dinitrophenyl)-2-(2-methoxybenzylidene)hydrazine_3D_Structure.png
1-(2,4-Dinitrophenyl)-2-(2-methoxybenzylidene)hydrazine__Crystal_Structure.png
Molecular Formula
Synonyms
  • 1-(2,4-dinitrophenyl)-2-(2-methoxybenzylidene)hydrazine
  • 1163-71-9
  • N-[(E)-(2-methoxyphenyl)methylideneamino]-2,4-dinitroaniline
  • NSC405690
  • o-Anisaldehyde, (2,4-dinitrophenyl)hydrazone
Molecular Weight
316.27 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2006-10-24
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(2,4-Dinitrophenyl)-2-(2-methoxybenzylidene)hydrazine.png

1.2 3D Conformer

1.3 Crystal Structures

1 of 2
View All
CCDC Number
Crystal Structure Data
Crystal Structure Depiction
Crystal Structure Depiction

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(E)-(2-methoxyphenyl)methylideneamino]-2,4-dinitroaniline
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C14H12N4O5/c1-23-14-5-3-2-4-10(14)9-15-16-12-7-6-11(17(19)20)8-13(12)18(21)22/h2-9,16H,1H3/b15-9+
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

YWSBQMCOYBSYCS-OQLLNIDSSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

COC1=CC=CC=C1/C=N/NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H12N4O5
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

1163-71-9

2.3.2 NSC Number

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
316.27 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
2.4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
316.08076950 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
316.08076950 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
125 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
447
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
14975
Library
Main library
Total Peaks
38
m/z Top Peak
316
m/z 2nd Highest
119
m/z 3rd Highest
91
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2 of 2
Source of Spectrum
O-6-304-3
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 UV Spectra

4.2.1 UV-VIS Spectra

1 of 2
Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.3 IR Spectra

4.3.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
A. R. Gennaro, Philadelphia College of Pharmacy & Science, Philadelphia, Pennsylvania
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Chemical Co-Occurrences in Literature

8 Biological Test Results

8.1 BioAssay Results

9 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. The Cambridge Structural Database
  3. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  4. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Benzaldehyde, 2-methoxy-, (2,4-dinitrophenyl)hydrazone
    http://www.nist.gov/srd/nist1a.cfm
  5. SpectraBase
    Benzaldehyde, 2-methoxy-, (2,4-dinitrophenyl)hydrazone
    https://spectrabase.com/spectrum/2K8sn4ZUO2I
    o-ANISALDEHYDE, (2,4-DINITROPHENYL)HYDRAZONE
    https://spectrabase.com/spectrum/C8UQNYGdJEE
    o-anisaldehyde, 2,4-dinitrophenylhydrazone
    https://spectrabase.com/spectrum/3NxnkVB8HlX
    o-anisaldehyde, 2,4-dinitrophenylhydrazone
    https://spectrabase.com/spectrum/1PMjR8Yyld2
  6. Springer Nature
  7. Wikidata
    1-(2,4-dinitrophenyl)-2-(2-methoxybenzylidene)hydrazine
    https://www.wikidata.org/wiki/Q82243948
  8. PubChem
CONTENTS