6-bromo-N,N-dimethylpyridine-3-carboxamide

• ChemBase ID: 72203
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: C(=O)(c1cnc(cc1)Br)N(C)C
• Canonical SMILES: Brc1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C8H9BrN2O/c1-11(2)8(12)6-3-4-7(9)10-5-6/h3-5H,1-2H3
• InChIKey: UUMFIOSLMPIDKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-bromo-N,N-dimethylpyridine-3-carboxamide
• Synonyms: 6-Bromo-N,N-dimethylnicotinamide

Database IDs

• PubChem SID: 162104215
• PubChem CID: 23092144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0278393
• LogD (pH = 7.4): 1.0278405
• Log P: 1.0278405
• Molar Refractivity: 51.2379 cm^3
• Polarizability: 18.903324 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT