6-bromo-2-methylpyridine-3-carbonitrile

• ChemBase ID: 290525
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: N#Cc1c(C)nc(Br)cc1
• Canonical SMILES: Cc1nc(Br)ccc1C#N
• InChI: InChI=1S/C7H5BrN2/c1-5-6(4-9)2-3-7(8)10-5/h2-3H,1H3
• InChIKey: VXLPCDPMLFDENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-bromo-2-methylpyridine-3-carbonitrile
• Synonyms: 6-Bromo-2-methylnicotinonitrile

Database IDs

• CAS Number: 1003711-39-4
• PubChem SID: 180676056
• PubChem CID: 29919361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7173144
• LogD (pH = 7.4): 1.7173144
• Log P: 1.7173144
• Molar Refractivity: 42.6792 cm^3
• Polarizability: 15.941957 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%