3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile

C16H10ClNO — CID 52643863

IUPAC3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
SMILESN#Cc1cccc(C(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H10ClNO/c17-15-7-4-12(5-8-15)6-9-16(19)14-3-1-2-13(10-14)11-18/h1-10H/b9-6+
InChIKeyMNAMDXAUXFBLDY-RMKNXTFCSA-N
MW267.72 g/mol
LogP4.11
Rot. Bonds3

About 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile

3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile (PubChem CID 52643863) has the molecular formula C16H10ClNO and a molecular weight of 267.72 g/mol. Its IUPAC name is 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
PubChem CID52643863
Molecular FormulaC16H10ClNO
Molecular Weight267.72 g/mol
Exact Mass267.05
IUPAC Name3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
SMILESN#Cc1cccc(C(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H10ClNO/c17-15-7-4-12(5-8-15)6-9-16(19)14-3-1-2-13(10-14)11-18/h1-10H/b9-6+
InChIKeyMNAMDXAUXFBLDY-RMKNXTFCSA-N
XLogP4.11
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
CID 56795978
3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile
CID 52643746
3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile
CID 75891011
3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 52643830
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
CID 52643867
3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile
CID 52643763
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 76862992
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile
CID 3913504
N-(4-chlorophenyl)-3-cyanobenzamide
CID 1475891

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile?
The IUPAC name of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile (CID 52643863) is 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile is N#Cc1cccc(C(=O)/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile?
The InChIKey is MNAMDXAUXFBLDY-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H10ClNO/c17-15-7-4-12(5-8-15)6-9-16(19)14-3-1-2-13(10-14)11-18/h1-10H/b9-6+.
What are the key properties of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile?
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile has a molecular weight of 267.72 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile is sourced from PubChem (CID 52643863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).