methyl 1-methyl-2-nitro-1H-imidazole-5-carboxylate

• ChemBase ID: 799334
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: n1c(n(c(c1)C(=O)OC)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ncc(n1C)C(=O)OC
• InChI: InChI=1S/C6H7N3O4/c1-8-4(5(10)13-2)3-7-6(8)9(11)12/h3H,1-2H3
• InChIKey: BQTWOZOPNUFRHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-2-nitro-1H-imidazole-5-carboxylate
• IUPAC Traditional name: methyl 3-methyl-2-nitroimidazole-4-carboxylate
• Synonyms: 3-Methyl-2-nitro-3H-imidazole-4-carboxylic acid methyl ester

Database IDs

• CAS Number: 40361-79-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.62616414
• LogD (pH = 7.4): 0.62616414
• Log P: 0.62616414
• Molar Refractivity: 41.6061 cm^3
• Polarizability: 15.479658 Å^3
• Polar Surface Area: 87.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%