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

• ChemBase ID: 812287
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: n1(cnc(c1[N+](=O)[O-])C(=O)O)Cc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1n(cnc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C11H9N3O4/c15-11(16)9-10(14(17)18)13(7-12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16)
• InChIKey: AOEZXACMKKLMIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69195-96-6

CALCULATED PROPERTIES

• Acid pKa: 3.3530746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25745413
• LogD (pH = 7.4): -1.5388455
• Log P: 1.8756334
• Molar Refractivity: 60.9801 cm^3
• Polarizability: 22.836601 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%