2-bromo-N-(pyridin-2-yl)propanamide

• ChemBase ID: 312338
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: C(=O)(Nc1ncccc1)C(Br)C
• Canonical SMILES: O=C(C(Br)C)Nc1ccccn1
• InChI: InChI=1S/C8H9BrN2O/c1-6(9)8(12)11-7-4-2-3-5-10-7/h2-6H,1H3,(H,10,11,12)
• InChIKey: AGOKFOHYVATACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(pyridin-2-yl)propanamide
• IUPAC Traditional name: 2-bromo-N-(pyridin-2-yl)propanamide
• Synonyms: 2-bromo-N-2-pyridinylpropanamide

Database IDs

• CAS Number: 59281-37-7
• MDL Number: MFCD08691902

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.865605
• LogD (pH = 7.4): 1.8791536
• Log P: 1.8793446
• Molar Refractivity: 51.3082 cm^3
• Polarizability: 18.953691 Å^3
• Polar Surface Area: 41.99 Å^2