2-chloroacetonitrile;triphenylphosphane

C20H17ClNP — CID 87781550

IUPAC2-chloroacetonitrile;triphenylphosphane
SMILESN#CCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C2H2ClN/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1-2-4/h1-15H;1H2
InChIKeyLKGKQXZFHCQJPX-UHFFFAOYSA-N
MW337.79 g/mol
LogP4.19
Rot. Bonds3

About 2-chloroacetonitrile;triphenylphosphane

2-chloroacetonitrile;triphenylphosphane (PubChem CID 87781550) has the molecular formula C20H17ClNP and a molecular weight of 337.79 g/mol. Its IUPAC name is 2-chloroacetonitrile;triphenylphosphane.

Molecular Properties

Compound Name2-chloroacetonitrile;triphenylphosphane
PubChem CID87781550
Molecular FormulaC20H17ClNP
Molecular Weight337.79 g/mol
Exact Mass337.08
IUPAC Name2-chloroacetonitrile;triphenylphosphane
SMILESN#CCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C2H2ClN/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1-2-4/h1-15H;1H2
InChIKeyLKGKQXZFHCQJPX-UHFFFAOYSA-N
XLogP4.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloroacetonitrile;triphenylphosphane 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-chloroacetonitrile;triphenylphosphane?
The IUPAC name of 2-chloroacetonitrile;triphenylphosphane (CID 87781550) is 2-chloroacetonitrile;triphenylphosphane.
What is the SMILES notation for 2-chloroacetonitrile;triphenylphosphane?
The canonical SMILES for 2-chloroacetonitrile;triphenylphosphane is N#CCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-chloroacetonitrile;triphenylphosphane?
The InChIKey is LKGKQXZFHCQJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C2H2ClN/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1-2-4/h1-15H;1H2.
What are the key properties of 2-chloroacetonitrile;triphenylphosphane?
2-chloroacetonitrile;triphenylphosphane has a molecular weight of 337.79 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetonitrile;triphenylphosphane is sourced from PubChem (CID 87781550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).