2,2-dichloroacetonitrile;hydrochloride

C2H2Cl3N — CID 141137004

IUPAC2,2-dichloroacetonitrile;hydrochloride
SMILESCl.N#CC(Cl)Cl
InChIInChI=1S/C2HCl2N.ClH/c3-2(4)1-5;/h2H;1H
InChIKeyAMOQTOVCANKTOE-UHFFFAOYSA-N
MW146.40 g/mol
LogP1.74
Rot. Bonds

About 2,2-dichloroacetonitrile;hydrochloride

2,2-dichloroacetonitrile;hydrochloride (PubChem CID 141137004) has the molecular formula C2H2Cl3N and a molecular weight of 146.40 g/mol. Its IUPAC name is 2,2-dichloroacetonitrile;hydrochloride.

Molecular Properties

Compound Name2,2-dichloroacetonitrile;hydrochloride
PubChem CID141137004
Molecular FormulaC2H2Cl3N
Molecular Weight146.40 g/mol
Exact Mass144.93
IUPAC Name2,2-dichloroacetonitrile;hydrochloride
SMILESCl.N#CC(Cl)Cl
InChIInChI=1S/C2HCl2N.ClH/c3-2(4)1-5;/h2H;1H
InChIKeyAMOQTOVCANKTOE-UHFFFAOYSA-N
XLogP1.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.40
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-dichloroacetonitrile;hydrochloride 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;hydrochloride?
The IUPAC name of 2,2-dichloroacetonitrile;hydrochloride (CID 141137004) is 2,2-dichloroacetonitrile;hydrochloride.
What is the SMILES notation for 2,2-dichloroacetonitrile;hydrochloride?
The canonical SMILES for 2,2-dichloroacetonitrile;hydrochloride is Cl.N#CC(Cl)Cl.
What is the InChIKey of 2,2-dichloroacetonitrile;hydrochloride?
The InChIKey is AMOQTOVCANKTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HCl2N.ClH/c3-2(4)1-5;/h2H;1H.
What are the key properties of 2,2-dichloroacetonitrile;hydrochloride?
2,2-dichloroacetonitrile;hydrochloride has a molecular weight of 146.40 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroacetonitrile;hydrochloride is sourced from PubChem (CID 141137004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).