4,5-dichloro-1-(4-nitrophenyl)-1H-imidazole

• ChemBase ID: 82417
• Molecular Formular: C9H5Cl2N3O2
• Molecular Mass: 258.0609
• Monoisotopic Mass: 256.97588178
• SMILES: n1(c2ccc(cc2)[N+](=O)[O-])c(c(Cl)nc1)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C9H5Cl2N3O2/c10-8-9(11)13(5-12-8)6-1-3-7(4-2-6)14(15)16/h1-5H
• InChIKey: SDXUKUVBETUBCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00123054
• PubChem SID: 162069536
• PubChem CID: 2778516

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2351968
• LogD (pH = 7.4): 2.2359898
• Log P: 2.236
• Molar Refractivity: 72.0031 cm^3
• Polarizability: 23.27162 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true