2-cyano-N-(pyridin-3-yl)acetamide

• ChemBase ID: 42528
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: C(=O)(CC#N)Nc1cnccc1
• Canonical SMILES: N#CCC(=O)Nc1cccnc1
• InChI: InChI=1S/C8H7N3O/c9-4-3-8(12)11-7-2-1-5-10-6-7/h1-2,5-6H,3H2,(H,11,12)
• InChIKey: QLZYGZVAUQLYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-cyano-N-(pyridin-3-yl)acetamide
• Synonyms: 2-Cyano-N-(3-pyridinyl)acetamide

Database IDs

• MDL Number: MFCD00127642
• PubChem SID: 162047291
• PubChem CID: 564981

CALCULATED PROPERTIES

• Acid pKa: 9.041025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.084995575
• LogD (pH = 7.4): -0.066715196
• Log P: -0.056538932
• Molar Refractivity: 44.0875 cm^3
• Polarizability: 16.01788 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 120 °C; 117-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%