3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile

C11H12ClN — CID 83637230

IUPAC3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile
SMILESCc1ccc(Cl)cc1CC(C)C#N
InChIInChI=1S/C11H12ClN/c1-8(7-13)5-10-6-11(12)4-3-9(10)2/h3-4,6,8H,5H2,1-2H3
InChIKeySTGPWPIGOPYDON-UHFFFAOYSA-N
MW193.68 g/mol
LogP3.35
Rot. Bonds2

About 3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile

3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile (PubChem CID 83637230) has the molecular formula C11H12ClN and a molecular weight of 193.68 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile
PubChem CID83637230
Molecular FormulaC11H12ClN
Molecular Weight193.68 g/mol
Exact Mass193.07
IUPAC Name3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile
SMILESCc1ccc(Cl)cc1CC(C)C#N
InChIInChI=1S/C11H12ClN/c1-8(7-13)5-10-6-11(12)4-3-9(10)2/h3-4,6,8H,5H2,1-2H3
InChIKeySTGPWPIGOPYDON-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2,4-dichlorophenyl)-3-(2,5-dimethylphenyl)propanenitrile
CID 82141328
4-(2,4-dichlorophenyl)-2-methylbutanenitrile
CID 57027165
2-chloro-3-(5-chloro-2-methylphenyl)propanoyl chloride
CID 82054638
1,4-dichloro-2-(2-methylpent-3-ynyl)benzene
CID 83931386
(2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid
CID 94687971
4-chloro-2-(2,2-dimethylpropyl)-1-methylbenzene
CID 20782922
4-chloro-1-methyl-2-(nitrosomethyl)benzene
CID 142051327
4-chloro-2-(3-chloropropyl)-1-methylbenzene
CID 118805729
(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 94695695
(2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile
CID 94735380
3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 79421061
[3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate
CID 112718520

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile (CID 83637230) is 3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile is Cc1ccc(Cl)cc1CC(C)C#N.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile?
The InChIKey is STGPWPIGOPYDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN/c1-8(7-13)5-10-6-11(12)4-3-9(10)2/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile?
3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile has a molecular weight of 193.68 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 83637230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).