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N'-(2,3-dihydroxybenzylidene)-2-hydroxybenzohydrazide

PubChem CID
135444127
Structure
N'-(2,3-dihydroxybenzylidene)-2-hydroxybenzohydrazide_small.png
N'-(2,3-dihydroxybenzylidene)-2-hydroxybenzohydrazide_3D_Structure.png
N'-(2,3-dihydroxybenzylidene)-2-hydroxybenzohydrazide__Crystal_Structure.png
Molecular Formula
Synonyms
  • 92071-89-1
  • N'-(2,3-dihydroxybenzylidene)-2-hydroxybenzohydrazide
  • MDG486
  • SCHEMBL10049700
  • CHEBI:95298
Molecular Weight
272.26 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2019-01-15
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N'-(2,3-dihydroxybenzylidene)-2-hydroxybenzohydrazide.png

1.2 3D Conformer

1.3 Crystal Structures

COD Number
Associated Article
Sutradhar, Manas; Alegria, Elisabete C. B. A.; Mahmudov, Kamran T.; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.. Iron(iii) and cobalt(iii) complexes with both tautomeric (keto and enol) forms of aroylhydrazone ligands: catalysts for the microwave assisted oxidation of alcohols. RSC Advances 2016;6(10):8079-. DOI: 10.1039/C5RA25774C
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1 21/c 1
Hall space group symbol
-P 2ybc
Space group number
14
a
8.9865 Å
b
9.5514 Å
c
14.1428 Å
α
90 °
β
90.2030 °
γ
90 °
Z
4
Z'
1
Residual factor
0.0557

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-hydroxybenzamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C14H12N2O4/c17-11-6-2-1-5-10(11)14(20)16-15-8-9-4-3-7-12(18)13(9)19/h1-8,17-19H,(H,16,20)/b15-8+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

GZBFTEUFUFKVOD-OVCLIPMQSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC=C(C(=C1)C(=O)N/N=C/C2=C(C(=CC=C2)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H12N2O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
272.26 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
272.07970687 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
272.07970687 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
102 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
361
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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

Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChEBI Ontology

10 Information Sources

  1. ChEBI
    2-hydroxy-N'-[(5-hydroxy-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]benzohydrazide
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:95298
  2. 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/
  3. SpectraBase
    2-Hydroxy-benzoic acid (2,3-dihydroxy-benzylidene)-hydrazide
    https://spectrabase.com/spectrum/7CJjkFINPtC
  4. PubChem
  5. PATENTSCOPE (WIPO)
CONTENTS