N-(5-bromopyridin-2-yl)-2-methylpropanamide

• ChemBase ID: 311383
• Molecular Formular: C9H11BrN2O
• Molecular Mass: 243.10044
• Monoisotopic Mass: 242.00547498
• SMILES: C(=O)(Nc1ncc(Br)cc1)C(C)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cn1)Br
• InChI: InChI=1S/C9H11BrN2O/c1-6(2)9(13)12-8-4-3-7(10)5-11-8/h3-6H,1-2H3,(H,11,12,13)
• InChIKey: REPAKPGWFIZPIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromopyridin-2-yl)-2-methylpropanamide
• IUPAC Traditional name: N-(5-bromopyridin-2-yl)-2-methylpropanamide
• Synonyms: N-(5-bromo-2-pyridinyl)-2-methylpropanamide

Database IDs

• CAS Number: 123788-44-3
• MDL Number: MFCD08691758

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.599757
• LogD (pH = 7.4): 2.6000032
• Log P: 2.600016
• Molar Refractivity: 55.9018 cm^3
• Polarizability: 20.850292 Å^3
• Polar Surface Area: 41.99 Å^2