2-chloro-3-(3,4-dimethylphenyl)propanenitrile

C11H12ClN — CID 82054377

IUPAC2-chloro-3-(3,4-dimethylphenyl)propanenitrile
SMILESCc1ccc(CC(Cl)C#N)cc1C
InChIInChI=1S/C11H12ClN/c1-8-3-4-10(5-9(8)2)6-11(12)7-13/h3-5,11H,6H2,1-2H3
InChIKeyWGONNCCDBCXMJZ-UHFFFAOYSA-N
MW193.68 g/mol
LogP2.98
Rot. Bonds2

About 2-chloro-3-(3,4-dimethylphenyl)propanenitrile

2-chloro-3-(3,4-dimethylphenyl)propanenitrile (PubChem CID 82054377) has the molecular formula C11H12ClN and a molecular weight of 193.68 g/mol. Its IUPAC name is 2-chloro-3-(3,4-dimethylphenyl)propanenitrile.

Molecular Properties

Compound Name2-chloro-3-(3,4-dimethylphenyl)propanenitrile
PubChem CID82054377
Molecular FormulaC11H12ClN
Molecular Weight193.68 g/mol
Exact Mass193.07
IUPAC Name2-chloro-3-(3,4-dimethylphenyl)propanenitrile
SMILESCc1ccc(CC(Cl)C#N)cc1C
InChIInChI=1S/C11H12ClN/c1-8-3-4-10(5-9(8)2)6-11(12)7-13/h3-5,11H,6H2,1-2H3
InChIKeyWGONNCCDBCXMJZ-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3,4-dimethylphenyl)propanenitrile?
The IUPAC name of 2-chloro-3-(3,4-dimethylphenyl)propanenitrile (CID 82054377) is 2-chloro-3-(3,4-dimethylphenyl)propanenitrile.
What is the SMILES notation for 2-chloro-3-(3,4-dimethylphenyl)propanenitrile?
The canonical SMILES for 2-chloro-3-(3,4-dimethylphenyl)propanenitrile is Cc1ccc(CC(Cl)C#N)cc1C.
What is the InChIKey of 2-chloro-3-(3,4-dimethylphenyl)propanenitrile?
The InChIKey is WGONNCCDBCXMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN/c1-8-3-4-10(5-9(8)2)6-11(12)7-13/h3-5,11H,6H2,1-2H3.
What are the key properties of 2-chloro-3-(3,4-dimethylphenyl)propanenitrile?
2-chloro-3-(3,4-dimethylphenyl)propanenitrile has a molecular weight of 193.68 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3,4-dimethylphenyl)propanenitrile is sourced from PubChem (CID 82054377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).