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

• ChemBase ID: 60182
• Molecular Formular: C5HBrN4
• Molecular Mass: 196.99224
• Monoisotopic Mass: 195.93845805
• SMILES: [nH]1c(nc(c1C#N)C#N)Br
• Canonical SMILES: N#Cc1[nH]c(nc1C#N)Br
• InChI: InChI=1S/C5HBrN4/c6-5-9-3(1-7)4(2-8)10-5/h(H,9,10)
• InChIKey: WMPWSWMSTJAAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50847-09-1
• MDL Number: MFCD00174288
• PubChem SID: 162025923
• PubChem CID: 2779148

CALCULATED PROPERTIES

• Acid pKa: 6.0017047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8344116
• LogD (pH = 7.4): 0.13072369
• Log P: 0.9368867
• Molar Refractivity: 37.5863 cm^3
• Polarizability: 14.013185 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false