5-methyl-3-oxohexanenitrile

C7H11NO — CID 3032223

IUPAC5-methyl-3-oxohexanenitrile
SMILESCC(C)CC(=O)CC#N
InChIInChI=1S/C7H11NO/c1-6(2)5-7(9)3-4-8/h6H,3,5H2,1-2H3
InChIKeyMWTCJTAGNBZWSO-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.52
Rot. Bonds3

About 5-methyl-3-oxohexanenitrile

5-methyl-3-oxohexanenitrile (PubChem CID 3032223) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 5-methyl-3-oxohexanenitrile.

Molecular Properties

Compound Name5-methyl-3-oxohexanenitrile
PubChem CID3032223
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name5-methyl-3-oxohexanenitrile
SMILESCC(C)CC(=O)CC#N
InChIInChI=1S/C7H11NO/c1-6(2)5-7(9)3-4-8/h6H,3,5H2,1-2H3
InChIKeyMWTCJTAGNBZWSO-UHFFFAOYSA-N
XLogP1.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-methyl-3-oxohexanenitrile 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 5-methyl-3-oxohexanenitrile?
The IUPAC name of 5-methyl-3-oxohexanenitrile (CID 3032223) is 5-methyl-3-oxohexanenitrile.
What is the SMILES notation for 5-methyl-3-oxohexanenitrile?
The canonical SMILES for 5-methyl-3-oxohexanenitrile is CC(C)CC(=O)CC#N.
What is the InChIKey of 5-methyl-3-oxohexanenitrile?
The InChIKey is MWTCJTAGNBZWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-6(2)5-7(9)3-4-8/h6H,3,5H2,1-2H3.
What are the key properties of 5-methyl-3-oxohexanenitrile?
5-methyl-3-oxohexanenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxohexanenitrile is sourced from PubChem (CID 3032223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).