2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile

C11H12ClN — CID 69098681

IUPAC2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile
SMILESCc1cc(C(C)(C)C#N)ccc1Cl
InChIInChI=1S/C11H12ClN/c1-8-6-9(4-5-10(8)12)11(2,3)7-13/h4-6H,1-3H3
InChIKeyBCCLNNGVPINKHP-UHFFFAOYSA-N
MW193.68 g/mol
LogP3.45
Rot. Bonds1

About 2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile

2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile (PubChem CID 69098681) has the molecular formula C11H12ClN and a molecular weight of 193.68 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile
PubChem CID69098681
Molecular FormulaC11H12ClN
Molecular Weight193.68 g/mol
Exact Mass193.07
IUPAC Name2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile
SMILESCc1cc(C(C)(C)C#N)ccc1Cl
InChIInChI=1S/C11H12ClN/c1-8-6-9(4-5-10(8)12)11(2,3)7-13/h4-6H,1-3H3
InChIKeyBCCLNNGVPINKHP-UHFFFAOYSA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.68
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile 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 2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile (CID 69098681) is 2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile is Cc1cc(C(C)(C)C#N)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile?
The InChIKey is BCCLNNGVPINKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN/c1-8-6-9(4-5-10(8)12)11(2,3)7-13/h4-6H,1-3H3.
What are the key properties of 2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile?
2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile has a molecular weight of 193.68 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 69098681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).