2-methyl-3-oxo-3-(pyridin-3-yl)propanenitrile

• ChemBase ID: 263791
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: C(=O)(c1cnccc1)C(C#N)C
• Canonical SMILES: N#CC(C(=O)c1cccnc1)C
• InChI: InChI=1S/C9H8N2O/c1-7(5-10)9(12)8-3-2-4-11-6-8/h2-4,6-7H,1H3
• InChIKey: LKDLFENREDXOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-oxo-3-(pyridin-3-yl)propanenitrile
• IUPAC Traditional name: 2-methyl-3-oxo-3-(pyridin-3-yl)propanenitrile
• Synonyms: 2-methyl-3-oxo-3-(pyridin-3-yl)propanenitrile

Database IDs

• MDL Number: MFCD11208744
• PubChem SID: 164319701
• PubChem CID: 43157226

CALCULATED PROPERTIES

• Acid pKa: 8.577972
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.80581236
• LogD (pH = 7.4): 0.77880603
• Log P: 0.8063845
• Molar Refractivity: 44.2018 cm^3
• Polarizability: 16.694214 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): -0.073

Product Information

• Purity: 95%