5-bromo-3-methylpyridine-2-carbonitrile

• ChemBase ID: 90611
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: n1cc(cc(c1C#N)C)Br
• Canonical SMILES: N#Cc1ncc(cc1C)Br
• InChI: InChI=1S/C7H5BrN2/c1-5-2-6(8)4-10-7(5)3-9/h2,4H,1H3
• InChIKey: YPCLLVYLWXIIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 5-bromo-3-methylpyridine-2-carbonitrile
• Synonyms: 5-Bromo-2-cyano-3-methylpyridine; 5-Bromo-3-methylpicolinonitrile; 5-Bromo-3-methylpyridine-2-carbonitrile; 5-Bromo-3-methylpicolinonitrile

Database IDs

• CAS Number: 156072-86-5
• PubChem SID: 162077401
• PubChem CID: 20775007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2796931
• LogD (pH = 7.4): 2.2796938
• Log P: 2.2796938
• Molar Refractivity: 41.9147 cm^3
• Polarizability: 15.898277 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%