6-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 44532
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1c([nH]c(=O)c(c1)C#N)C1CC1
• Canonical SMILES: N#Cc1ccc([nH]c1=O)C1CC1
• InChI: InChI=1S/C9H8N2O/c10-5-7-3-4-8(6-1-2-6)11-9(7)12/h3-4,6H,1-2H2,(H,11,12)
• InChIKey: BQYXOZOSMCJKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-cyclopropyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 6-Cyclopropyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• MDL Number: MFCD11553070
• PubChem SID: 162049295
• PubChem CID: 14677000

CALCULATED PROPERTIES

• Acid pKa: 7.625012
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45168927
• LogD (pH = 7.4): 0.28016764
• Log P: 0.45456254
• Molar Refractivity: 46.1114 cm^3
• Polarizability: 16.42826 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241 °C; 239-241°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%