4-chloro-3-(3,4-dimethylphenyl)benzonitrile

C15H12ClN — CID 172914941

IUPAC4-chloro-3-(3,4-dimethylphenyl)benzonitrile
SMILESCc1ccc(-c2cc(C#N)ccc2Cl)cc1C
InChIInChI=1S/C15H12ClN/c1-10-3-5-13(7-11(10)2)14-8-12(9-17)4-6-15(14)16/h3-8H,1-2H3
InChIKeyYEANSVKZWHAEIV-UHFFFAOYSA-N
MW241.72 g/mol
LogP4.50
Rot. Bonds1

About 4-chloro-3-(3,4-dimethylphenyl)benzonitrile

4-chloro-3-(3,4-dimethylphenyl)benzonitrile (PubChem CID 172914941) has the molecular formula C15H12ClN and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-chloro-3-(3,4-dimethylphenyl)benzonitrile.

Molecular Properties

Compound Name4-chloro-3-(3,4-dimethylphenyl)benzonitrile
PubChem CID172914941
Molecular FormulaC15H12ClN
Molecular Weight241.72 g/mol
Exact Mass241.07
IUPAC Name4-chloro-3-(3,4-dimethylphenyl)benzonitrile
SMILESCc1ccc(-c2cc(C#N)ccc2Cl)cc1C
InChIInChI=1S/C15H12ClN/c1-10-3-5-13(7-11(10)2)14-8-12(9-17)4-6-15(14)16/h3-8H,1-2H3
InChIKeyYEANSVKZWHAEIV-UHFFFAOYSA-N
XLogP4.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-chloro-3-(3,4-dimethylphenyl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3,4-dimethylphenyl)benzonitrile?
The IUPAC name of 4-chloro-3-(3,4-dimethylphenyl)benzonitrile (CID 172914941) is 4-chloro-3-(3,4-dimethylphenyl)benzonitrile.
What is the SMILES notation for 4-chloro-3-(3,4-dimethylphenyl)benzonitrile?
The canonical SMILES for 4-chloro-3-(3,4-dimethylphenyl)benzonitrile is Cc1ccc(-c2cc(C#N)ccc2Cl)cc1C.
What is the InChIKey of 4-chloro-3-(3,4-dimethylphenyl)benzonitrile?
The InChIKey is YEANSVKZWHAEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN/c1-10-3-5-13(7-11(10)2)14-8-12(9-17)4-6-15(14)16/h3-8H,1-2H3.
What are the key properties of 4-chloro-3-(3,4-dimethylphenyl)benzonitrile?
4-chloro-3-(3,4-dimethylphenyl)benzonitrile has a molecular weight of 241.72 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3,4-dimethylphenyl)benzonitrile is sourced from PubChem (CID 172914941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).