1-benzyl-4-nitro-1H-imidazole-5-carboxylic acid

• ChemBase ID: 811852
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: n1(cnc(c1C(=O)O)[N+](=O)[O-])Cc1ccccc1
• Canonical SMILES: OC(=O)c1n(cnc1[N+](=O)[O-])Cc1ccccc1
• InChI: InChI=1S/C11H9N3O4/c15-11(16)9-10(14(17)18)12-7-13(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16)
• InChIKey: PYRJLVPDLIDBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-nitro-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 3-benzyl-5-nitroimidazole-4-carboxylic acid
• Synonyms: 4-NITRO-1-(PHENYLMETHYL)-1H-IMIDAZOLE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 82228-58-8

CALCULATED PROPERTIES

• Acid pKa: 3.4115765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1615508
• LogD (pH = 7.4): -1.4850101
• Log P: 1.9149507
• Molar Refractivity: 62.2898 cm^3
• Polarizability: 22.837387 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%