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(E)-3-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one

PubChem CID
5382771
Structure
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one_small.png
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one_3D_Structure.png
Molecular Formula
Synonyms
  • 92858-63-4
  • (E)-3-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one
  • (2E)-3-(2H-1,3-Benzodioxol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one
  • CHEMBL455453
  • MFCD00022995
Molecular Weight
297.26 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C16H11NO5/c18-14(12-3-5-13(6-4-12)17(19)20)7-1-11-2-8-15-16(9-11)22-10-21-15/h1-9H,10H2/b7-1+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

FMNQGVMNCNMWBE-LREOWRDNSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C16H11NO5
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

92858-63-4

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 NSC Number

2.3.5 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
297.26 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
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
297.06372245 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
297.06372245 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
81.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
450
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)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

6.3 Chemical-Gene Co-Occurrences in Literature

6.4 Chemical-Disease Co-Occurrences in Literature

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChEMBL Target Tree

8.2 EPA DSSTox Classification

8.3 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. 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
  3. EPA DSSTox
    (E)-3-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)prop-2-en-1-one
    https://comptox.epa.gov/dashboard/DTXSID00419315
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. Wikidata
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS