2-bromo-1-[(4-chlorophenyl)methyl]-1H-imidazole-4,5-dicarbonitrile

• ChemBase ID: 82823
• Molecular Formular: C12H6BrClN4
• Molecular Mass: 321.55984
• Monoisotopic Mass: 319.94643589
• SMILES: n1(c(nc(c1C#N)C#N)Br)Cc1ccc(cc1)Cl
• Canonical SMILES: N#Cc1c(C#N)nc(n1Cc1ccc(cc1)Cl)Br
• InChI: InChI=1S/C12H6BrClN4/c13-12-17-10(5-15)11(6-16)18(12)7-8-1-3-9(14)4-2-8/h1-4H,7H2
• InChIKey: TWNIVWNTOPVSCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[(4-chlorophenyl)methyl]-1H-imidazole-4,5-dicarbonitrile
• IUPAC Traditional name: 2-bromo-1-[(4-chlorophenyl)methyl]imidazole-4,5-dicarbonitrile
• Synonyms: 2-bromo-1-(4-chlorobenzyl)-1H-imidazole-4,5-dicarbonitrile

Database IDs

• MDL Number: MFCD00277476
• PubChem SID: 162069942
• PubChem CID: 2779150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4890807
• LogD (pH = 7.4): 3.4890807
• Log P: 3.4890807
• Molar Refractivity: 71.9004 cm^3
• Polarizability: 27.050396 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true