methyl 1-methyl-4-nitro-1H-imidazole-2-carboxylate

• ChemBase ID: 52851
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: c1(nc(cn1C)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: [O-][N+](=O)c1cn(c(n1)C(=O)OC)C
• InChI: InChI=1S/C6H7N3O4/c1-8-3-4(9(11)12)7-5(8)6(10)13-2/h3H,1-2H3
• InChIKey: FZSWXFKGZZOIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-4-nitro-1H-imidazole-2-carboxylate
• IUPAC Traditional name: methyl 1-methyl-4-nitroimidazole-2-carboxylate
• Synonyms: Methyl -methyl-4-nitro-1H-imidazole-2-carboxylate; METHYL 1-METHYL-4-NITRO-1H-IMIDAZOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 169770-25-6
• MDL Number: MFCD08275078
• PubChem SID: 162057614
• PubChem CID: 11286874

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.79391545
• LogD (pH = 7.4): 0.79391545
• Log P: 0.79391545
• Molar Refractivity: 42.046 cm^3
• Polarizability: 15.479259 Å^3
• Polar Surface Area: 87.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%