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

• ChemBase ID: 36917
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: Cc1ccnc(c1)NC(=O)CC#N
• Canonical SMILES: Cc1cc(NC(=O)CC#N)ncc1
• InChI: InChI=1S/C9H9N3O/c1-7-3-5-11-8(6-7)12-9(13)2-4-10/h3,5-6H,2H2,1H3,(H,11,12,13)
• InChIKey: VBWZRNAQFLUSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01344263
• PubChem SID: 161000224
• PubChem CID: 1220252

CALCULATED PROPERTIES

• Acid pKa: 11.813581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9728804
• LogD (pH = 7.4): 1.0502322
• Log P: 1.05134
• Molar Refractivity: 49.4422 cm^3
• Polarizability: 17.77771 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false