1-methyl-5-nitro-1H-imidazole-2-carboxylic acid

• ChemBase ID: 292999
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: Cn1c(ncc1[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cnc(n1C)C(=O)O
• InChI: InChI=1S/C5H5N3O4/c1-7-3(8(11)12)2-6-4(7)5(9)10/h2H,1H3,(H,9,10)
• InChIKey: KPZWNYSWNWWBBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3994-53-4
• PubChem SID: 180678530
• PubChem CID: 15658229

CALCULATED PROPERTIES

• Acid pKa: 2.9034383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4071016
• LogD (pH = 7.4): -3.3421628
• Log P: 0.14285485
• Molar Refractivity: 36.2167 cm^3
• Polarizability: 13.464388 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%