3-(2-chloro-3,6-dimethylphenyl)propanenitrile

C11H12ClN — CID 84773025

IUPAC3-(2-chloro-3,6-dimethylphenyl)propanenitrile
SMILESCc1ccc(C)c(CCC#N)c1Cl
InChIInChI=1S/C11H12ClN/c1-8-5-6-9(2)11(12)10(8)4-3-7-13/h5-6H,3-4H2,1-2H3
InChIKeyVPOKPPZRRQWCTB-UHFFFAOYSA-N
MW193.68 g/mol
LogP3.41
Rot. Bonds2

About 3-(2-chloro-3,6-dimethylphenyl)propanenitrile

3-(2-chloro-3,6-dimethylphenyl)propanenitrile (PubChem CID 84773025) has the molecular formula C11H12ClN and a molecular weight of 193.68 g/mol. Its IUPAC name is 3-(2-chloro-3,6-dimethylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(2-chloro-3,6-dimethylphenyl)propanenitrile
PubChem CID84773025
Molecular FormulaC11H12ClN
Molecular Weight193.68 g/mol
Exact Mass193.07
IUPAC Name3-(2-chloro-3,6-dimethylphenyl)propanenitrile
SMILESCc1ccc(C)c(CCC#N)c1Cl
InChIInChI=1S/C11H12ClN/c1-8-5-6-9(2)11(12)10(8)4-3-7-13/h5-6H,3-4H2,1-2H3
InChIKeyVPOKPPZRRQWCTB-UHFFFAOYSA-N
XLogP3.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.68
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(2-chloro-3,6-dimethylphenyl)propanenitrile 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 3-(2-chloro-3,6-dimethylphenyl)propanenitrile?
The IUPAC name of 3-(2-chloro-3,6-dimethylphenyl)propanenitrile (CID 84773025) is 3-(2-chloro-3,6-dimethylphenyl)propanenitrile.
What is the SMILES notation for 3-(2-chloro-3,6-dimethylphenyl)propanenitrile?
The canonical SMILES for 3-(2-chloro-3,6-dimethylphenyl)propanenitrile is Cc1ccc(C)c(CCC#N)c1Cl.
What is the InChIKey of 3-(2-chloro-3,6-dimethylphenyl)propanenitrile?
The InChIKey is VPOKPPZRRQWCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN/c1-8-5-6-9(2)11(12)10(8)4-3-7-13/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(2-chloro-3,6-dimethylphenyl)propanenitrile?
3-(2-chloro-3,6-dimethylphenyl)propanenitrile has a molecular weight of 193.68 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3,6-dimethylphenyl)propanenitrile is sourced from PubChem (CID 84773025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).