2-methyl-3-oxopentanenitrile

• ChemBase ID: 260172
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: N#CC(C(=O)CC)C
• Canonical SMILES: CC(C(=O)CC)C#N
• InChI: InChI=1S/C6H9NO/c1-3-6(8)5(2)4-7/h5H,3H2,1-2H3
• InChIKey: DKQNLQUJEQFXBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-oxopentanenitrile
• IUPAC Traditional name: 2-methyl-3-oxopentanenitrile
• Synonyms: 2-methyl-3-oxopentanenitrile

Database IDs

• MDL Number: MFCD11208775
• PubChem SID: 164316082
• PubChem CID: 12871376

CALCULATED PROPERTIES

• Acid pKa: 8.364997
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2993939
• LogD (pH = 7.4): 1.2558348
• Log P: 1.2999792
• Molar Refractivity: 30.7196 cm^3
• Polarizability: 11.704166 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.228

Product Information

• Purity: 95%