2-methyl-4-nitro-1-(propan-2-yl)-1H-imidazole

• ChemBase ID: 79424
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1c(C)n(cc1[N+](=O)[O-])C(C)C
• Canonical SMILES: [O-][N+](=O)c1cn(c(n1)C)C(C)C
• InChI: InChI=1S/C7H11N3O2/c1-5(2)9-4-7(10(11)12)8-6(9)3/h4-5H,1-3H3
• InChIKey: VMJLLYLWZBSRIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitro-1-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-isopropyl-2-methyl-4-nitroimidazole
• Synonyms: 1-isopropyl-2-methyl-4-nitro-1H-imidazole

Database IDs

• CAS Number: 35179-52-3
• MDL Number: MFCD00173737
• PubChem SID: 162044187
• PubChem CID: 2775077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5093391
• LogD (pH = 7.4): 1.5093412
• Log P: 1.5093412
• Molar Refractivity: 45.1558 cm^3
• Polarizability: 16.296993 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true