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

• ChemBase ID: 36894
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: C(C(=O)NCc1ccccn1)C#N
• Canonical SMILES: N#CCC(=O)NCc1ccccn1
• InChI: InChI=1S/C9H9N3O/c10-5-4-9(13)12-7-8-3-1-2-6-11-8/h1-3,6H,4,7H2,(H,12,13)
• InChIKey: FAJRBOZBEUZSRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00828756
• PubChem SID: 161000201
• PubChem CID: 2799775

CALCULATED PROPERTIES

• Acid pKa: 7.7690907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2932009
• LogD (pH = 7.4): -0.4072834
• Log P: -0.26816237
• Molar Refractivity: 46.6195 cm^3
• Polarizability: 17.858912 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false