4-(2-phenylprop-2-enoyl)benzonitrile

C16H11NO — CID 66619390

IUPAC4-(2-phenylprop-2-enoyl)benzonitrile
SMILESC=C(C(=O)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C16H11NO/c1-12(14-5-3-2-4-6-14)16(18)15-9-7-13(11-17)8-10-15/h2-10H,1H2
InChIKeyNUPQMNNGOREZBL-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.45
Rot. Bonds3

About 4-(2-phenylprop-2-enoyl)benzonitrile

4-(2-phenylprop-2-enoyl)benzonitrile (PubChem CID 66619390) has the molecular formula C16H11NO and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(2-phenylprop-2-enoyl)benzonitrile.

Molecular Properties

Compound Name4-(2-phenylprop-2-enoyl)benzonitrile
PubChem CID66619390
Molecular FormulaC16H11NO
Molecular Weight233.27 g/mol
Exact Mass233.08
IUPAC Name4-(2-phenylprop-2-enoyl)benzonitrile
SMILESC=C(C(=O)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C16H11NO/c1-12(14-5-3-2-4-6-14)16(18)15-9-7-13(11-17)8-10-15/h2-10H,1H2
InChIKeyNUPQMNNGOREZBL-UHFFFAOYSA-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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Related Compounds

4-(1-phenylethenyl)benzonitrile
CID 11977035
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid
CID 70192814
2-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 70481934
N-[amino(phenyl)methylidene]-4-cyanobenzamide
CID 100992622
4-(4-cyanophenyl)pent-4-enoic acid
CID 102579433
benzonitrile;prop-2-enoic acid
CID 157342322
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
1-[4-(1,3-dioxolan-2-yl)phenyl]-2-phenylprop-2-en-1-one
CID 143124468
N-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide
CID 101039685
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylprop-2-enoyl)benzonitrile?
The IUPAC name of 4-(2-phenylprop-2-enoyl)benzonitrile (CID 66619390) is 4-(2-phenylprop-2-enoyl)benzonitrile.
What is the SMILES notation for 4-(2-phenylprop-2-enoyl)benzonitrile?
The canonical SMILES for 4-(2-phenylprop-2-enoyl)benzonitrile is C=C(C(=O)c1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of 4-(2-phenylprop-2-enoyl)benzonitrile?
The InChIKey is NUPQMNNGOREZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO/c1-12(14-5-3-2-4-6-14)16(18)15-9-7-13(11-17)8-10-15/h2-10H,1H2.
What are the key properties of 4-(2-phenylprop-2-enoyl)benzonitrile?
4-(2-phenylprop-2-enoyl)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-(2-phenylprop-2-enoyl)benzonitrile is sourced from PubChem (CID 66619390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).