5-bromo-N,N-dimethylpyridine-3-carboxamide

• ChemBase ID: 309899
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: c1(C(=O)N(C)C)cc(Br)cnc1
• Canonical SMILES: Brc1cncc(c1)C(=O)N(C)C
• InChI: InChI=1S/C8H9BrN2O/c1-11(2)8(12)6-3-7(9)5-10-4-6/h3-5H,1-2H3
• InChIKey: NHTSTHBGCFFUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 5-bromo-N,N-dimethylpyridine-3-carboxamide
• Synonyms: 5-bromo-N,N-dimethylnicotinamide

Database IDs

• CAS Number: 292170-96-8
• MDL Number: MFCD01788370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8222106
• LogD (pH = 7.4): 0.82231706
• Log P: 0.82231843
• Molar Refractivity: 50.3957 cm^3
• Polarizability: 18.855232 Å^3
• Polar Surface Area: 33.2 Å^2