5-bromo-2-chloro-N-methylpyridine-3-carboxamide

• ChemBase ID: 123750
• Molecular Formular: C7H6BrClN2O
• Molecular Mass: 249.49234
• Monoisotopic Mass: 247.9352025
• SMILES: c1(c(ncc(c1)Br)Cl)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(Br)cnc1Cl
• InChI: InChI=1S/C7H6BrClN2O/c1-10-7(12)5-2-4(8)3-11-6(5)9/h2-3H,1H3,(H,10,12)
• InChIKey: WOGSQAGPCLQVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 5-bromo-2-chloro-N-methylpyridine-3-carboxamide
• Synonyms: 5-bromo-2-chloro-N-methylnicotinamide

Database IDs

• PubChem SID: 162218103
• PubChem CID: 45493098

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.4228641
• LogD (pH = 7.4): 1.4228585
• Log P: 1.4228642
• Molar Refractivity: 51.3651 cm^3
• Polarizability: 19.118546 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.2216425
• H Acceptors: 2
• H Donor: 1