2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile

C7H10ClNO — CID 83262352

IUPAC2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile
SMILESCC(=O)C(C)(C#N)CCCl
InChIInChI=1S/C7H10ClNO/c1-6(10)7(2,5-9)3-4-8/h3-4H2,1-2H3
InChIKeyCKOPUXUHZMGQTE-UHFFFAOYSA-N
MW159.62 g/mol
LogP1.73
Rot. Bonds3

About 2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile

2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile (PubChem CID 83262352) has the molecular formula C7H10ClNO and a molecular weight of 159.62 g/mol. Its IUPAC name is 2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile
PubChem CID83262352
Molecular FormulaC7H10ClNO
Molecular Weight159.62 g/mol
Exact Mass159.05
IUPAC Name2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile
SMILESCC(=O)C(C)(C#N)CCCl
InChIInChI=1S/C7H10ClNO/c1-6(10)7(2,5-9)3-4-8/h3-4H2,1-2H3
InChIKeyCKOPUXUHZMGQTE-UHFFFAOYSA-N
XLogP1.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile 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-methyl-3-oxobutanenitrile?
The IUPAC name of 2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile (CID 83262352) is 2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile.
What is the SMILES notation for 2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile?
The canonical SMILES for 2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile is CC(=O)C(C)(C#N)CCCl.
What is the InChIKey of 2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile?
The InChIKey is CKOPUXUHZMGQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO/c1-6(10)7(2,5-9)3-4-8/h3-4H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile?
2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile has a molecular weight of 159.62 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile is sourced from PubChem (CID 83262352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).