4-chloro-1-methyl-5-nitro-1H-imidazole

• ChemBase ID: 120485
• Molecular Formular: C4H4ClN3O2
• Molecular Mass: 161.54646
• Monoisotopic Mass: 160.99920406
• SMILES: c1([N+](=O)[O-])n(cnc1Cl)C
• Canonical SMILES: [O-][N+](=O)c1c(Cl)ncn1C
• InChI: InChI=1S/C4H4ClN3O2/c1-7-2-6-3(5)4(7)8(9)10/h2H,1H3
• InChIKey: BYQOKNIMGIDSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-5-nitro-1H-imidazole
• IUPAC Traditional name: 4-chloro-1-methyl-5-nitroimidazole; 4-chloro-1-methyl-5-nitro-1H-imidazole
• Synonyms: 4-chloro-1-methyl-5-nitro-1H-imidazole; Chlomizol

Database IDs

• CAS Number: 4897-31-8
• PubChem SID: 162214838
• PubChem CID: 21011

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.93194705
• LogD (pH = 7.4): 0.9319489
• Log P: 0.9319489
• Molar Refractivity: 36.3536 cm^3
• Polarizability: 13.006459 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Interacts with DNA to cause a loss of helical DNA structure and strand breakage resulting in inhibition of protein synthesis and cell death in susceptible organisms

Product Information

• Application(s): Anthelmintic; Protozoacide