2-chloroacetonitrile

C2H2ClN — CID 11297929

IUPAC2-chloroacetonitrile
SMILES[15N]#[13C][13CH2]Cl
InChIInChI=1S/C2H2ClN/c3-1-2-4/h1H2/i1+1,2+1,4+1
InChIKeyRENMDAKOXSCIGH-STGVANJCSA-N
MW78.48 g/mol
LogP0.75
Rot. Bonds

About 2-chloroacetonitrile

2-chloroacetonitrile (PubChem CID 11297929) has the molecular formula C2H2ClN and a molecular weight of 78.48 g/mol. Its IUPAC name is 2-chloroacetonitrile.

Molecular Properties

Compound Name2-chloroacetonitrile
PubChem CID11297929
Molecular FormulaC2H2ClN
Molecular Weight78.48 g/mol
Exact Mass77.99
IUPAC Name2-chloroacetonitrile
SMILES[15N]#[13C][13CH2]Cl
InChIInChI=1S/C2H2ClN/c3-1-2-4/h1H2/i1+1,2+1,4+1
InChIKeyRENMDAKOXSCIGH-STGVANJCSA-N
XLogP0.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50078.48
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroacetonitrile?
The IUPAC name of 2-chloroacetonitrile (CID 11297929) is 2-chloroacetonitrile.
What is the SMILES notation for 2-chloroacetonitrile?
The canonical SMILES for 2-chloroacetonitrile is [15N]#[13C][13CH2]Cl.
What is the InChIKey of 2-chloroacetonitrile?
The InChIKey is RENMDAKOXSCIGH-STGVANJCSA-N. The full InChI is InChI=1S/C2H2ClN/c3-1-2-4/h1H2/i1+1,2+1,4+1.
What are the key properties of 2-chloroacetonitrile?
2-chloroacetonitrile has a molecular weight of 78.48 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetonitrile is sourced from PubChem (CID 11297929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).