2-methyl-3-oxobutanenitrile

• ChemBase ID: 260173
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: N#CC(C(=O)C)C
• Canonical SMILES: CC(C(=O)C)C#N
• InChI: InChI=1S/C5H7NO/c1-4(3-6)5(2)7/h4H,1-2H3
• InChIKey: AMQCWPDDXYOEER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06797631
• PubChem SID: 164316083
• PubChem CID: 536905

CALCULATED PROPERTIES

• Acid pKa: 8.502928
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.59901726
• LogD (pH = 7.4): 0.56686264
• Log P: 0.5994434
• Molar Refractivity: 26.0927 cm^3
• Polarizability: 9.871045 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.301

Product Information

• Purity: 95%