2-(2-chloroethyl)-2-propylpentanenitrile

C10H18ClN — CID 86741981

IUPAC2-(2-chloroethyl)-2-propylpentanenitrile
SMILESCCCC(C#N)(CCC)CCCl
InChIInChI=1S/C10H18ClN/c1-3-5-10(9-12,6-4-2)7-8-11/h3-8H2,1-2H3
InChIKeyUAIDWJZPTRZMHU-UHFFFAOYSA-N
MW187.71 g/mol
LogP3.73
Rot. Bonds6

About 2-(2-chloroethyl)-2-propylpentanenitrile

2-(2-chloroethyl)-2-propylpentanenitrile (PubChem CID 86741981) has the molecular formula C10H18ClN and a molecular weight of 187.71 g/mol. Its IUPAC name is 2-(2-chloroethyl)-2-propylpentanenitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-2-propylpentanenitrile
PubChem CID86741981
Molecular FormulaC10H18ClN
Molecular Weight187.71 g/mol
Exact Mass187.11
IUPAC Name2-(2-chloroethyl)-2-propylpentanenitrile
SMILESCCCC(C#N)(CCC)CCCl
InChIInChI=1S/C10H18ClN/c1-3-5-10(9-12,6-4-2)7-8-11/h3-8H2,1-2H3
InChIKeyUAIDWJZPTRZMHU-UHFFFAOYSA-N
XLogP3.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.71
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2-chloroethyl)-2-propylpentanenitrile 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-chloroethyl)-2-propylpentanenitrile?
The IUPAC name of 2-(2-chloroethyl)-2-propylpentanenitrile (CID 86741981) is 2-(2-chloroethyl)-2-propylpentanenitrile.
What is the SMILES notation for 2-(2-chloroethyl)-2-propylpentanenitrile?
The canonical SMILES for 2-(2-chloroethyl)-2-propylpentanenitrile is CCCC(C#N)(CCC)CCCl.
What is the InChIKey of 2-(2-chloroethyl)-2-propylpentanenitrile?
The InChIKey is UAIDWJZPTRZMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN/c1-3-5-10(9-12,6-4-2)7-8-11/h3-8H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-2-propylpentanenitrile?
2-(2-chloroethyl)-2-propylpentanenitrile has a molecular weight of 187.71 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-2-propylpentanenitrile is sourced from PubChem (CID 86741981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).