2-bromo-5,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 796491
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: c1c(c(nc(c1C)C)Br)C#N
• Canonical SMILES: N#Cc1cc(C)c(nc1Br)C
• InChI: InChI=1S/C8H7BrN2/c1-5-3-7(4-10)8(9)11-6(5)2/h3H,1-2H3
• InChIKey: NBTLTCYYIULTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-bromo-5,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-BroMo-5,6-diMethylnicotinonitrile; 2-BroMo-5, 6-diMethyl-pyridine-3-carbonitrile

Database IDs

• CAS Number: 113124-06-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2307355
• LogD (pH = 7.4): 2.2307358
• Log P: 2.2307358
• Molar Refractivity: 47.7204 cm^3
• Polarizability: 17.68341 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%