4-chloro-2-methyl-5-nitro-1H-imidazole

• ChemBase ID: 123136
• Molecular Formular: C4H4ClN3O2
• Molecular Mass: 161.54646
• Monoisotopic Mass: 160.99920406
• SMILES: c1(c(nc([nH]1)C)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1[nH]c(nc1Cl)C
• InChI: InChI=1S/C4H4ClN3O2/c1-2-6-3(5)4(7-2)8(9)10/h1H3,(H,6,7)
• InChIKey: WSJHGVJXBGICMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-5-nitro-1H-imidazole
• IUPAC Traditional name: 4-chloro-2-methyl-5-nitro-1H-imidazole
• Synonyms: 4-chloro-2-methyl-5-nitro-1H-imidazole

Database IDs

• PubChem SID: 162217489
• PubChem CID: 44590

CALCULATED PROPERTIES

• Acid pKa: 5.9303904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71354425
• LogD (pH = 7.4): 0.011224307
• Log P: 0.8313376
• Molar Refractivity: 35.8976 cm^3
• Polarizability: 13.008978 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true