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

C9H7Cl2N — CID 106818229

IUPAC2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile
SMILESCc1ccc(C(Cl)C#N)cc1Cl
InChIInChI=1S/C9H7Cl2N/c1-6-2-3-7(4-8(6)10)9(11)5-12/h2-4,9H,1H3
InChIKeyCHPKYYPDXYGGKN-UHFFFAOYSA-N
MW200.07 g/mol
LogP3.45
Rot. Bonds1

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

2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile (PubChem CID 106818229) has the molecular formula C9H7Cl2N and a molecular weight of 200.07 g/mol. Its IUPAC name is 2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile
PubChem CID106818229
Molecular FormulaC9H7Cl2N
Molecular Weight200.07 g/mol
Exact Mass199.00
IUPAC Name2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile
SMILESCc1ccc(C(Cl)C#N)cc1Cl
InChIInChI=1S/C9H7Cl2N/c1-6-2-3-7(4-8(6)10)9(11)5-12/h2-4,9H,1H3
InChIKeyCHPKYYPDXYGGKN-UHFFFAOYSA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.07
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[chloro-(4-chlorophenyl)methyl]-1-methylbenzene
CID 63429095
2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene
CID 107561048
(2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile
CID 130685286
2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile
CID 142863757
2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 106819177
2-(3-bromo-4-chloroanilino)-2-(3-chloro-4-methylphenyl)acetonitrile
CID 106817643
2-(4-chloro-3-methylphenyl)propanedinitrile
CID 86665179
1-(3-chloro-4-methylphenyl)-2,2-difluoroethanamine
CID 103946952
3-amino-1-(3-chloro-4-methylphenyl)propane-1,2-diol
CID 170827605
2-chloro-2-(3-chloro-4-methylphenyl)-N,N-dimethylacetamide
CID 106818464
(3-chloro-4-methylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanamine
CID 63523104
(2S)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082279

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile?
The IUPAC name of 2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile (CID 106818229) is 2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile?
The canonical SMILES for 2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile is Cc1ccc(C(Cl)C#N)cc1Cl.
What is the InChIKey of 2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile?
The InChIKey is CHPKYYPDXYGGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N/c1-6-2-3-7(4-8(6)10)9(11)5-12/h2-4,9H,1H3.
What are the key properties of 2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile?
2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile has a molecular weight of 200.07 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-chloro-2-(3-chloro-4-methylphenyl)acetonitrile is sourced from PubChem (CID 106818229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).