4-methyl-3-oxohexanenitrile

C7H11NO — CID 18978024

IUPAC4-methyl-3-oxohexanenitrile
SMILESCCC(C)C(=O)CC#N
InChIInChI=1S/C7H11NO/c1-3-6(2)7(9)4-5-8/h6H,3-4H2,1-2H3
InChIKeyXWIHHAWAPXYFOX-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.52
Rot. Bonds3

About 4-methyl-3-oxohexanenitrile

4-methyl-3-oxohexanenitrile (PubChem CID 18978024) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 4-methyl-3-oxohexanenitrile.

Molecular Properties

Compound Name4-methyl-3-oxohexanenitrile
PubChem CID18978024
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name4-methyl-3-oxohexanenitrile
SMILESCCC(C)C(=O)CC#N
InChIInChI=1S/C7H11NO/c1-3-6(2)7(9)4-5-8/h6H,3-4H2,1-2H3
InChIKeyXWIHHAWAPXYFOX-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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxohexanenitrile?
The IUPAC name of 4-methyl-3-oxohexanenitrile (CID 18978024) is 4-methyl-3-oxohexanenitrile.
What is the SMILES notation for 4-methyl-3-oxohexanenitrile?
The canonical SMILES for 4-methyl-3-oxohexanenitrile is CCC(C)C(=O)CC#N.
What is the InChIKey of 4-methyl-3-oxohexanenitrile?
The InChIKey is XWIHHAWAPXYFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-6(2)7(9)4-5-8/h6H,3-4H2,1-2H3.
What are the key properties of 4-methyl-3-oxohexanenitrile?
4-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 4-methyl-3-oxohexanenitrile is sourced from PubChem (CID 18978024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).