4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile

C16H11NO — CID 5367161

IUPAC4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H11NO/c17-12-14-8-6-13(7-9-14)10-11-16(18)15-4-2-1-3-5-15/h1-11H/b11-10+
InChIKeyCAHMJFODGBXCBM-ZHACJKMWSA-N
MW233.27 g/mol
LogP3.45
Rot. Bonds3

About 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile

4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile (PubChem CID 5367161) has the molecular formula C16H11NO and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile
PubChem CID5367161
Molecular FormulaC16H11NO
Molecular Weight233.27 g/mol
Exact Mass233.08
IUPAC Name4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H11NO/c17-12-14-8-6-13(7-9-14)10-11-16(18)15-4-2-1-3-5-15/h1-11H/b11-10+
InChIKeyCAHMJFODGBXCBM-ZHACJKMWSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile (CID 5367161) is 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile is N#Cc1ccc(/C=C/C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile?
The InChIKey is CAHMJFODGBXCBM-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H11NO/c17-12-14-8-6-13(7-9-14)10-11-16(18)15-4-2-1-3-5-15/h1-11H/b11-10+.
What are the key properties of 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile?
4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile has a molecular weight of 233.27 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile is sourced from PubChem (CID 5367161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).