2-cyano-N-(pyridin-4-yl)acetamide

• ChemBase ID: 245115
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: N#CCC(=O)Nc1ccncc1
• Canonical SMILES: N#CCC(=O)Nc1ccncc1
• InChI: InChI=1S/C8H7N3O/c9-4-1-8(12)11-7-2-5-10-6-3-7/h2-3,5-6H,1H2,(H,10,11,12)
• InChIKey: NXYFYWIFFJYFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(pyridin-4-yl)acetamide
• IUPAC Traditional name: 2-cyano-N-(pyridin-4-yl)acetamide
• Synonyms: 2-cyano-N-(pyridin-4-yl)acetamide

Database IDs

• MDL Number: MFCD01570101
• PubChem SID: 164301025
• PubChem CID: 2806410

CALCULATED PROPERTIES

• Acid pKa: 9.050524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3751572
• LogD (pH = 7.4): -0.0728353
• Log P: -0.056538932
• Molar Refractivity: 44.0875 cm^3
• Polarizability: 16.016363 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): -0.235

Product Information

• Purity: 95%