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

C11H11Cl2N — CID 116817554

IUPAC2,2-dichloro-3-(2,4-dimethylphenyl)propanenitrile
SMILESCc1ccc(CC(Cl)(Cl)C#N)c(C)c1
InChIInChI=1S/C11H11Cl2N/c1-8-3-4-10(9(2)5-8)6-11(12,13)7-14/h3-5H,6H2,1-2H3
InChIKeyAUHMLDACVURHIQ-UHFFFAOYSA-N
MW228.12 g/mol
LogP3.54
Rot. Bonds2

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

2,2-dichloro-3-(2,4-dimethylphenyl)propanenitrile (PubChem CID 116817554) has the molecular formula C11H11Cl2N and a molecular weight of 228.12 g/mol. Its IUPAC name is 2,2-dichloro-3-(2,4-dimethylphenyl)propanenitrile.

Molecular Properties

Compound Name2,2-dichloro-3-(2,4-dimethylphenyl)propanenitrile
PubChem CID116817554
Molecular FormulaC11H11Cl2N
Molecular Weight228.12 g/mol
Exact Mass227.03
IUPAC Name2,2-dichloro-3-(2,4-dimethylphenyl)propanenitrile
SMILESCc1ccc(CC(Cl)(Cl)C#N)c(C)c1
InChIInChI=1S/C11H11Cl2N/c1-8-3-4-10(9(2)5-8)6-11(12,13)7-14/h3-5H,6H2,1-2H3
InChIKeyAUHMLDACVURHIQ-UHFFFAOYSA-N
XLogP3.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-dichloro-3-(2,4-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

Related Compounds

2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile
CID 116817568
1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene
CID 151014119
2,4-dimethyl-1-(3-methyl-2-methylidenebut-3-enyl)benzene
CID 143489955
4-[(2,4-dimethylphenyl)methylamino]butanenitrile
CID 115231662
1-ethyl-2,4-dimethylbenzene;propane
CID 143347602
1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene
CID 64508226
3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile
CID 114349707
1-(2,4-dimethylphenyl)propan-2-amine
CID 541870
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954
1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene
CID 64509110
1,2,4-trimethylbenzene
CID 7247
N-[(2,4-dimethylphenyl)methyl]-2-methylpropan-2-amine
CID 16774947

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-(2,4-dimethylphenyl)propanenitrile?
The IUPAC name of 2,2-dichloro-3-(2,4-dimethylphenyl)propanenitrile (CID 116817554) is 2,2-dichloro-3-(2,4-dimethylphenyl)propanenitrile.
What is the SMILES notation for 2,2-dichloro-3-(2,4-dimethylphenyl)propanenitrile?
The canonical SMILES for 2,2-dichloro-3-(2,4-dimethylphenyl)propanenitrile is Cc1ccc(CC(Cl)(Cl)C#N)c(C)c1.
What is the InChIKey of 2,2-dichloro-3-(2,4-dimethylphenyl)propanenitrile?
The InChIKey is AUHMLDACVURHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N/c1-8-3-4-10(9(2)5-8)6-11(12,13)7-14/h3-5H,6H2,1-2H3.
What are the key properties of 2,2-dichloro-3-(2,4-dimethylphenyl)propanenitrile?
2,2-dichloro-3-(2,4-dimethylphenyl)propanenitrile has a molecular weight of 228.12 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-(2,4-dimethylphenyl)propanenitrile is sourced from PubChem (CID 116817554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).