4-(4-bromophenyl)-2-methylpyridine-3-carbonitrile

• ChemBase ID: 309132
• Molecular Formular: C13H9BrN2
• Molecular Mass: 273.12796
• Monoisotopic Mass: 271.9949103
• SMILES: c1(c(c2ccc(cc2)Br)ccnc1C)C#N
• Canonical SMILES: N#Cc1c(C)nccc1c1ccc(cc1)Br
• InChI: InChI=1S/C13H9BrN2/c1-9-13(8-15)12(6-7-16-9)10-2-4-11(14)5-3-10/h2-7H,1H3
• InChIKey: IGZDAZIQGARTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-2-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 4-(4-bromophenyl)-2-methylpyridine-3-carbonitrile
• Synonyms: 4-(4-bromophenyl)-2-methylnicotinonitrile

Database IDs

• CAS Number: 881423-31-0
• MDL Number: MFCD14702880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1583514
• LogD (pH = 7.4): 3.1590095
• Log P: 3.1590178
• Molar Refractivity: 66.9732 cm^3
• Polarizability: 26.63729 Å^3
• Polar Surface Area: 36.68 Å^2