2,2-dichloro-2-(2-methylphenyl)acetonitrile

C9H7Cl2N — CID 12808239

IUPAC2,2-dichloro-2-(2-methylphenyl)acetonitrile
SMILESCc1ccccc1C(Cl)(Cl)C#N
InChIInChI=1S/C9H7Cl2N/c1-7-4-2-3-5-8(7)9(10,11)6-12/h2-5H,1H3
InChIKeyFCYUMKDFYQZRIO-UHFFFAOYSA-N
MW200.07 g/mol
LogP3.15
Rot. Bonds1

About 2,2-dichloro-2-(2-methylphenyl)acetonitrile

2,2-dichloro-2-(2-methylphenyl)acetonitrile (PubChem CID 12808239) has the molecular formula C9H7Cl2N and a molecular weight of 200.07 g/mol. Its IUPAC name is 2,2-dichloro-2-(2-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2,2-dichloro-2-(2-methylphenyl)acetonitrile
PubChem CID12808239
Molecular FormulaC9H7Cl2N
Molecular Weight200.07 g/mol
Exact Mass199.00
IUPAC Name2,2-dichloro-2-(2-methylphenyl)acetonitrile
SMILESCc1ccccc1C(Cl)(Cl)C#N
InChIInChI=1S/C9H7Cl2N/c1-7-4-2-3-5-8(7)9(10,11)6-12/h2-5H,1H3
InChIKeyFCYUMKDFYQZRIO-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
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

1-(1,1-dichloroprop-2-enyl)-2-methylbenzene
CID 596709
(2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile
CID 101449704
2-(2-methylphenyl)-2-propan-2-ylpentanenitrile
CID 57318140
1,1,1,2-tetrachloroethane;1,2-xylene
CID 70567653
azane;1,2-xylene;hydrate
CID 158522930
CID 174747854
CID 174747854
acetylene;1,2-xylene
CID 175515922
1,2-xylene
CID 173422016
ethane;(2-methylphenyl) thiocyanate
CID 143604497
2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile
CID 11726603
3-(2-methylphenyl)penta-1,4-diyn-3-ol
CID 121007327
1-[1-[1,1-bis(2-methylphenyl)ethoxy]-1-(2-methylphenyl)ethyl]-2-methylbenzene
CID 67863752

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-2-(2-methylphenyl)acetonitrile?
The IUPAC name of 2,2-dichloro-2-(2-methylphenyl)acetonitrile (CID 12808239) is 2,2-dichloro-2-(2-methylphenyl)acetonitrile.
What is the SMILES notation for 2,2-dichloro-2-(2-methylphenyl)acetonitrile?
The canonical SMILES for 2,2-dichloro-2-(2-methylphenyl)acetonitrile is Cc1ccccc1C(Cl)(Cl)C#N.
What is the InChIKey of 2,2-dichloro-2-(2-methylphenyl)acetonitrile?
The InChIKey is FCYUMKDFYQZRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N/c1-7-4-2-3-5-8(7)9(10,11)6-12/h2-5H,1H3.
What are the key properties of 2,2-dichloro-2-(2-methylphenyl)acetonitrile?
2,2-dichloro-2-(2-methylphenyl)acetonitrile has a molecular weight of 200.07 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-2-(2-methylphenyl)acetonitrile is sourced from PubChem (CID 12808239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).