2-chloroacetonitrile;hydrochloride

C2H3Cl2N — CID 172775512

IUPAC2-chloroacetonitrile;hydrochloride
SMILESCl.N#CCCl
InChIInChI=1S/C2H2ClN.ClH/c3-1-2-4;/h1H2;1H
InChIKeyNNPBZSHVPVFPIG-UHFFFAOYSA-N
MW111.96 g/mol
LogP1.17
Rot. Bonds

About 2-chloroacetonitrile;hydrochloride

2-chloroacetonitrile;hydrochloride (PubChem CID 172775512) has the molecular formula C2H3Cl2N and a molecular weight of 111.96 g/mol. Its IUPAC name is 2-chloroacetonitrile;hydrochloride.

Molecular Properties

Compound Name2-chloroacetonitrile;hydrochloride
PubChem CID172775512
Molecular FormulaC2H3Cl2N
Molecular Weight111.96 g/mol
Exact Mass110.96
IUPAC Name2-chloroacetonitrile;hydrochloride
SMILESCl.N#CCCl
InChIInChI=1S/C2H2ClN.ClH/c3-1-2-4;/h1H2;1H
InChIKeyNNPBZSHVPVFPIG-UHFFFAOYSA-N
XLogP1.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.96
LogP ≤ 51.17
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;hydrochloride?
The IUPAC name of 2-chloroacetonitrile;hydrochloride (CID 172775512) is 2-chloroacetonitrile;hydrochloride.
What is the SMILES notation for 2-chloroacetonitrile;hydrochloride?
The canonical SMILES for 2-chloroacetonitrile;hydrochloride is Cl.N#CCCl.
What is the InChIKey of 2-chloroacetonitrile;hydrochloride?
The InChIKey is NNPBZSHVPVFPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2ClN.ClH/c3-1-2-4;/h1H2;1H.
What are the key properties of 2-chloroacetonitrile;hydrochloride?
2-chloroacetonitrile;hydrochloride has a molecular weight of 111.96 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetonitrile;hydrochloride is sourced from PubChem (CID 172775512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).