5-bromo-6-methylpyridine-2-carbonitrile

• ChemBase ID: 291928
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: N#Cc1nc(C)c(Br)cc1
• Canonical SMILES: N#Cc1ccc(c(n1)C)Br
• InChI: InChI=1S/C7H5BrN2/c1-5-7(8)3-2-6(4-9)10-5/h2-3H,1H3
• InChIKey: NFJCCSONEBUNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 5-bromo-6-methylpyridine-2-carbonitrile
• Synonyms: 5-Bromo-6-methylpicolinonitrile

Database IDs

• CAS Number: 1173897-86-3
• MDL Number: MFCD13181587
• PubChem SID: 180677459
• PubChem CID: 49818779

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8976408
• LogD (pH = 7.4): 1.8976427
• Log P: 1.8976427
• Molar Refractivity: 41.465 cm^3
• Polarizability: 15.898882 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%