3-(5-bromo-2-methyl-4-nitro-1H-imidazol-1-yl)propanenitrile

• ChemBase ID: 79415
• Molecular Formular: C7H7BrN4O2
• Molecular Mass: 259.06008
• Monoisotopic Mass: 257.97523748
• SMILES: n1c(C)n(c(c1[N+](=O)[O-])Br)CCC#N
• Canonical SMILES: N#CCCn1c(C)nc(c1Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H7BrN4O2/c1-5-10-7(12(13)14)6(8)11(5)4-2-3-9/h2,4H2,1H3
• InChIKey: DFDZIMWEKUXHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-2-methyl-4-nitro-1H-imidazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(5-bromo-2-methyl-4-nitroimidazol-1-yl)propanenitrile
• Synonyms: 3-(5-bromo-2-methyl-4-nitro-1H-imidazol-1-yl)propanenitrile

Database IDs

• CAS Number: 139975-78-3
• MDL Number: MFCD00173665
• PubChem SID: 162044178
• PubChem CID: 2775069

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.97801113
• LogD (pH = 7.4): 0.9780113
• Log P: 0.9780113
• Molar Refractivity: 53.1565 cm^3
• Polarizability: 19.395449 Å^3
• Polar Surface Area: 87.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true