4-oxo-2,3-diphenylbut-3-enenitrile

C16H11NO — CID 123689910

IUPAC4-oxo-2,3-diphenylbut-3-enenitrile
SMILESN#CC(C(=C=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H11NO/c17-11-15(13-7-3-1-4-8-13)16(12-18)14-9-5-2-6-10-14/h1-10,15H
InChIKeyPNHCNLYOVPIWAS-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.21
Rot. Bonds3

About 4-oxo-2,3-diphenylbut-3-enenitrile

4-oxo-2,3-diphenylbut-3-enenitrile (PubChem CID 123689910) has the molecular formula C16H11NO and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-oxo-2,3-diphenylbut-3-enenitrile.

Molecular Properties

Compound Name4-oxo-2,3-diphenylbut-3-enenitrile
PubChem CID123689910
Molecular FormulaC16H11NO
Molecular Weight233.27 g/mol
Exact Mass233.08
IUPAC Name4-oxo-2,3-diphenylbut-3-enenitrile
SMILESN#CC(C(=C=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H11NO/c17-11-15(13-7-3-1-4-8-13)16(12-18)14-9-5-2-6-10-14/h1-10,15H
InChIKeyPNHCNLYOVPIWAS-UHFFFAOYSA-N
XLogP3.21
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-2-phenylacetic acid
CID 6999087
3-imino-2,3-diphenylpropanenitrile
CID 123903802
(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
CID 92981009
5-oxo-2,3,4-triphenylpent-4-enal
CID 173332172
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
(2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile
CID 136716145
2-benzhydryl-3-oxoprop-2-enenitrile
CID 91803259
2-cyano-N-ethyl-2-phenylacetamide
CID 62877347
5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile
CID 91417540
3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62877694
2-cyano-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 62878754
(2R)-2-cyano-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 951669

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2,3-diphenylbut-3-enenitrile?
The IUPAC name of 4-oxo-2,3-diphenylbut-3-enenitrile (CID 123689910) is 4-oxo-2,3-diphenylbut-3-enenitrile.
What is the SMILES notation for 4-oxo-2,3-diphenylbut-3-enenitrile?
The canonical SMILES for 4-oxo-2,3-diphenylbut-3-enenitrile is N#CC(C(=C=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-oxo-2,3-diphenylbut-3-enenitrile?
The InChIKey is PNHCNLYOVPIWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO/c17-11-15(13-7-3-1-4-8-13)16(12-18)14-9-5-2-6-10-14/h1-10,15H.
What are the key properties of 4-oxo-2,3-diphenylbut-3-enenitrile?
4-oxo-2,3-diphenylbut-3-enenitrile has a molecular weight of 233.27 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2,3-diphenylbut-3-enenitrile is sourced from PubChem (CID 123689910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).