2,2-dichloroacetonitrile

C2HCl2N — CID 18177

IUPAC2,2-dichloroacetonitrile
SMILESN#CC(Cl)Cl
InChIInChI=1S/C2HCl2N/c3-2(4)1-5/h2H
InChIKeySTZZWJCGRKXEFF-UHFFFAOYSA-N
MW109.94 g/mol
LogP1.31
Rot. Bonds

About 2,2-dichloroacetonitrile

2,2-dichloroacetonitrile (PubChem CID 18177) has the molecular formula C2HCl2N and a molecular weight of 109.94 g/mol. Its IUPAC name is 2,2-dichloroacetonitrile.

Molecular Properties

Compound Name2,2-dichloroacetonitrile
PubChem CID18177
Molecular FormulaC2HCl2N
Molecular Weight109.94 g/mol
Exact Mass108.95
IUPAC Name2,2-dichloroacetonitrile
SMILESN#CC(Cl)Cl
InChIInChI=1S/C2HCl2N/c3-2(4)1-5/h2H
InChIKeySTZZWJCGRKXEFF-UHFFFAOYSA-N
XLogP1.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.94
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-dichloroacetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroacetonitrile?
The IUPAC name of 2,2-dichloroacetonitrile (CID 18177) is 2,2-dichloroacetonitrile.
What is the SMILES notation for 2,2-dichloroacetonitrile?
The canonical SMILES for 2,2-dichloroacetonitrile is N#CC(Cl)Cl.
What is the InChIKey of 2,2-dichloroacetonitrile?
The InChIKey is STZZWJCGRKXEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HCl2N/c3-2(4)1-5/h2H.
What are the key properties of 2,2-dichloroacetonitrile?
2,2-dichloroacetonitrile has a molecular weight of 109.94 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroacetonitrile is sourced from PubChem (CID 18177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).