2-bromo-1-methyl-1H-imidazole-4,5-dicarbonitrile

• ChemBase ID: 82822
• Molecular Formular: C6H3BrN4
• Molecular Mass: 211.01882
• Monoisotopic Mass: 209.95410812
• SMILES: n1c(n(c(c1C#N)C#N)C)Br
• Canonical SMILES: N#Cc1c(C#N)nc(n1C)Br
• InChI: InChI=1S/C6H3BrN4/c1-11-5(3-9)4(2-8)10-6(11)7/h1H3
• InChIKey: ROALCCYWMDMWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-methyl-1H-imidazole-4,5-dicarbonitrile
• IUPAC Traditional name: 2-bromo-1-methylimidazole-4,5-dicarbonitrile
• Synonyms: 2-bromo-1-methyl-1H-imidazole-4,5-dicarbonitrile

Database IDs

• CAS Number: 115905-43-6
• MDL Number: MFCD00174289
• PubChem SID: 162069941
• PubChem CID: 2779149

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1605628
• LogD (pH = 7.4): 1.1605628
• Log P: 1.1605628
• Molar Refractivity: 42.483 cm^3
• Polarizability: 15.724955 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true