1-(2-bromoethyl)-2-methyl-5-nitro-1H-imidazole

• ChemBase ID: 798317
• Molecular Formular: C6H8BrN3O2
• Molecular Mass: 234.05062
• Monoisotopic Mass: 232.97998851
• SMILES: n1(c(ncc1[N+](=O)[O-])C)CCBr
• Canonical SMILES: BrCCn1c(C)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C6H8BrN3O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,2-3H2,1H3
• InChIKey: HCKPAAMFYJPGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-2-methyl-5-nitro-1H-imidazole
• IUPAC Traditional name: 1-(2-bromoethyl)-2-methyl-5-nitroimidazole
• Synonyms: 1-(2-bromoethyl)-2-methyl-5-nitroimidazole

Database IDs

• CAS Number: 6058-57-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0802951
• LogD (pH = 7.4): 1.0807709
• Log P: 1.0807769
• Molar Refractivity: 46.2508 cm^3
• Polarizability: 17.441128 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%