2-methyl-5-oxopentanenitrile

C6H9NO — CID 13214209

IUPAC2-methyl-5-oxopentanenitrile
SMILESCC(C#N)CCC=O
InChIInChI=1S/C6H9NO/c1-6(5-7)3-2-4-8/h4,6H,2-3H2,1H3
InChIKeyWGEDMSFSONCGSF-UHFFFAOYSA-N
MW111.14 g/mol
LogP1.13
Rot. Bonds3

About 2-methyl-5-oxopentanenitrile

2-methyl-5-oxopentanenitrile (PubChem CID 13214209) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2-methyl-5-oxopentanenitrile.

Molecular Properties

Compound Name2-methyl-5-oxopentanenitrile
PubChem CID13214209
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name2-methyl-5-oxopentanenitrile
SMILESCC(C#N)CCC=O
InChIInChI=1S/C6H9NO/c1-6(5-7)3-2-4-8/h4,6H,2-3H2,1H3
InChIKeyWGEDMSFSONCGSF-UHFFFAOYSA-N
XLogP1.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-oxopentanenitrile?
The IUPAC name of 2-methyl-5-oxopentanenitrile (CID 13214209) is 2-methyl-5-oxopentanenitrile.
What is the SMILES notation for 2-methyl-5-oxopentanenitrile?
The canonical SMILES for 2-methyl-5-oxopentanenitrile is CC(C#N)CCC=O.
What is the InChIKey of 2-methyl-5-oxopentanenitrile?
The InChIKey is WGEDMSFSONCGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-6(5-7)3-2-4-8/h4,6H,2-3H2,1H3.
What are the key properties of 2-methyl-5-oxopentanenitrile?
2-methyl-5-oxopentanenitrile has a molecular weight of 111.14 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-oxopentanenitrile is sourced from PubChem (CID 13214209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).