5-bromo-2-methylpyridine-3-carbonitrile

• ChemBase ID: 290885
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: N#Cc1c(C)ncc(Br)c1
• Canonical SMILES: N#Cc1cc(Br)cnc1C
• InChI: InChI=1S/C7H5BrN2/c1-5-6(3-9)2-7(8)4-10-5/h2,4H,1H3
• InChIKey: CMZODOCHMREYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-2-methylpyridine-3-carbonitrile
• Synonyms: 5-Bromo-2-methylnicotinonitrile

Database IDs

• CAS Number: 956276-47-4
• PubChem SID: 180676416
• PubChem CID: 53217457

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.511787
• LogD (pH = 7.4): 1.5117923
• Log P: 1.5117924
• Molar Refractivity: 41.837 cm^3
• Polarizability: 15.893848 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%