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

• ChemBase ID: 231079
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: N(C(=O)CC#N)c1ncccc1
• Canonical SMILES: N#CCC(=O)Nc1ccccn1
• InChI: InChI=1S/C8H7N3O/c9-5-4-8(12)11-7-3-1-2-6-10-7/h1-3,6H,4H2,(H,10,11,12)
• InChIKey: PMEKHNOMXFPLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90004-06-1
• MDL Number: MFCD00127641
• PubChem SID: 164286989
• PubChem CID: 706187

CALCULATED PROPERTIES

• Acid pKa: 8.97645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53723204
• LogD (pH = 7.4): 0.5265567
• Log P: 0.5379186
• Molar Refractivity: 44.401 cm^3
• Polarizability: 16.020435 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): -0.235

Product Information

• Purity: 95%