2-(bromomethyl)-4-methylpentanenitrile

C7H12BrN — CID 55163871

IUPAC2-(bromomethyl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)CBr
InChIInChI=1S/C7H12BrN/c1-6(2)3-7(4-8)5-9/h6-7H,3-4H2,1-2H3
InChIKeyIBSQLFGQRHRBBK-UHFFFAOYSA-N
MW190.08 g/mol
LogP2.57
Rot. Bonds3

About 2-(bromomethyl)-4-methylpentanenitrile

2-(bromomethyl)-4-methylpentanenitrile (PubChem CID 55163871) has the molecular formula C7H12BrN and a molecular weight of 190.08 g/mol. Its IUPAC name is 2-(bromomethyl)-4-methylpentanenitrile.

Molecular Properties

Compound Name2-(bromomethyl)-4-methylpentanenitrile
PubChem CID55163871
Molecular FormulaC7H12BrN
Molecular Weight190.08 g/mol
Exact Mass189.02
IUPAC Name2-(bromomethyl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)CBr
InChIInChI=1S/C7H12BrN/c1-6(2)3-7(4-8)5-9/h6-7H,3-4H2,1-2H3
InChIKeyIBSQLFGQRHRBBK-UHFFFAOYSA-N
XLogP2.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.08
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-4-methylpentanenitrile 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-(bromomethyl)-4-methylpentanenitrile?
The IUPAC name of 2-(bromomethyl)-4-methylpentanenitrile (CID 55163871) is 2-(bromomethyl)-4-methylpentanenitrile.
What is the SMILES notation for 2-(bromomethyl)-4-methylpentanenitrile?
The canonical SMILES for 2-(bromomethyl)-4-methylpentanenitrile is CC(C)CC(C#N)CBr.
What is the InChIKey of 2-(bromomethyl)-4-methylpentanenitrile?
The InChIKey is IBSQLFGQRHRBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN/c1-6(2)3-7(4-8)5-9/h6-7H,3-4H2,1-2H3.
What are the key properties of 2-(bromomethyl)-4-methylpentanenitrile?
2-(bromomethyl)-4-methylpentanenitrile has a molecular weight of 190.08 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-methylpentanenitrile is sourced from PubChem (CID 55163871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).