methyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate

• ChemBase ID: 38009
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1(nc(n(c1)CC(=O)OC)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cn(c(n1)C)CC(=O)OC
• InChI: InChI=1S/C7H9N3O4/c1-5-8-6(10(12)13)3-9(5)4-7(11)14-2/h3H,4H2,1-2H3
• InChIKey: UBPSDJINTHTAGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate
• Synonyms: Methyl (2-methyl-4-nitro-1H-imidazol-1-yl)acetate

Database IDs

• MDL Number: MFCD01872220
• PubChem SID: 161001316
• PubChem CID: 777925

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35983372
• LogD (pH = 7.4): 0.35983565
• Log P: 0.35983568
• Molar Refractivity: 46.8421 cm^3
• Polarizability: 17.293756 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false