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3-[(1Z)-3-Oxo-3-phenylprop-1-en-1-yl]benzonitrile

PubChem CID
54607419
Structure
3-[(1Z)-3-Oxo-3-phenylprop-1-en-1-yl]benzonitrile_small.png
3-[(1Z)-3-Oxo-3-phenylprop-1-en-1-yl]benzonitrile_3D_Structure.png
Molecular Formula
Synonyms
  • 62584-53-6
  • DTXSID20714490
  • NSC306851
  • NSC-306851
  • 3-[(1Z)-3-Oxo-3-phenylprop-1-en-1-yl]benzonitrile
Molecular Weight
233.26 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2011-12-19
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-[(1Z)-3-Oxo-3-phenylprop-1-en-1-yl]benzonitrile.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C16H11NO/c17-12-14-6-4-5-13(11-14)9-10-16(18)15-7-2-1-3-8-15/h1-11H/b10-9-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

LKMOKFNKFOVCBE-KTKRTIGZSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

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

2.2 Molecular Formula

C16H11NO
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

62584-53-6

2.3.2 DSSTox Substance ID

2.3.3 NSC Number

2.3.4 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
233.26 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
233.084063974 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
233.084063974 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
40.9 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
357
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)

5 Biological Test Results

5.1 BioAssay Results

6 Information Sources

  1. 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
  2. EPA DSSTox
    3-[(1Z)-3-Oxo-3-phenylprop-1-en-1-yl]benzonitrile
    https://comptox.epa.gov/dashboard/DTXSID20714490
  3. Wikidata
    3-[(1Z)-3-Oxo-3-phenylprop-1-en-1-yl]benzonitrile
    https://www.wikidata.org/wiki/Q82651349
  4. PubChem
CONTENTS