4,5-dichloro-1-[(4-nitrophenyl)methyl]-1H-imidazole

• ChemBase ID: 123035
• Molecular Formular: C10H7Cl2N3O2
• Molecular Mass: 272.08748
• Monoisotopic Mass: 270.99153184
• SMILES: n1(c(c(nc1)Cl)Cl)Cc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C10H7Cl2N3O2/c11-9-10(12)14(6-13-9)5-7-1-3-8(4-2-7)15(16)17/h1-4,6H,5H2
• InChIKey: GKJVTJMWOGPCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-[(4-nitrophenyl)methyl]-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-1-[(4-nitrophenyl)methyl]imidazole
• Synonyms: 4,5-dichloro-1-(4-nitrobenzyl)-1H-imidazole

Database IDs

• PubChem SID: 162217388
• PubChem CID: 28284453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.884681
• LogD (pH = 7.4): 2.8861673
• Log P: 2.8861864
• Molar Refractivity: 66.5188 cm^3
• Polarizability: 24.381294 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true