2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile

C11H11Cl2N — CID 106869774

IUPAC2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile
SMILESCc1ccc(CC(C#N)CCl)c(Cl)c1
InChIInChI=1S/C11H11Cl2N/c1-8-2-3-10(11(13)4-8)5-9(6-12)7-14/h2-4,9H,5-6H2,1H3
InChIKeyNFRVTRJJKRDHFE-UHFFFAOYSA-N
MW228.12 g/mol
LogP3.57
Rot. Bonds3

About 2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile

2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile (PubChem CID 106869774) has the molecular formula C11H11Cl2N and a molecular weight of 228.12 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile
PubChem CID106869774
Molecular FormulaC11H11Cl2N
Molecular Weight228.12 g/mol
Exact Mass227.03
IUPAC Name2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile
SMILESCc1ccc(CC(C#N)CCl)c(Cl)c1
InChIInChI=1S/C11H11Cl2N/c1-8-2-3-10(11(13)4-8)5-9(6-12)7-14/h2-4,9H,5-6H2,1H3
InChIKeyNFRVTRJJKRDHFE-UHFFFAOYSA-N
XLogP3.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

1-chloro-3-(2-chloro-4-methylphenyl)propan-2-amine;hydrochloride
CID 162376791
2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene
CID 106870652
ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate
CID 106865462
2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile
CID 63215043
1-(2-chloro-4-methylphenyl)-3-(2,4-dichlorophenyl)propan-2-ol
CID 106867255
1,2-bis(2-chloro-4-methylphenyl)ethanol
CID 106868189
1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol
CID 106868016
2-[(2-chloro-4-methylphenyl)methyl]butan-1-ol
CID 106870597
2-(2-chloro-4-methylphenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 106866944
5-(2-chloro-4-methylphenyl)-4-methylpentan-2-amine
CID 106870188
1-(2-chloro-4-methylphenyl)-3,4-dimethylpentan-2-amine
CID 106866564
(2R)-3-(2-chloro-4-methylphenyl)-1,1,1-trifluoropropan-2-ol
CID 106867561

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile?
The IUPAC name of 2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile (CID 106869774) is 2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile.
What is the SMILES notation for 2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile?
The canonical SMILES for 2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile is Cc1ccc(CC(C#N)CCl)c(Cl)c1.
What is the InChIKey of 2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile?
The InChIKey is NFRVTRJJKRDHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N/c1-8-2-3-10(11(13)4-8)5-9(6-12)7-14/h2-4,9H,5-6H2,1H3.
What are the key properties of 2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile?
2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile has a molecular weight of 228.12 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile is sourced from PubChem (CID 106869774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).