1-benzyl-4-nitro-1H-imidazole-5-carbaldehyde

• ChemBase ID: 811853
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: n1(cnc(c1C=O)[N+](=O)[O-])Cc1ccccc1
• Canonical SMILES: O=Cc1n(cnc1[N+](=O)[O-])Cc1ccccc1
• InChI: InChI=1S/C11H9N3O3/c15-7-10-11(14(16)17)12-8-13(10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
• InChIKey: JIHHSMKAVRMBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-nitro-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 3-benzyl-5-nitroimidazole-4-carbaldehyde
• Synonyms: 4-NITRO-1-(PHENYLMETHYL)-1H-IMIDAZOLE-5-CARBOXALDEHYDE

Database IDs

• CAS Number: 13230-13-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9698702
• LogD (pH = 7.4): 1.9698702
• Log P: 1.9698702
• Molar Refractivity: 61.6176 cm^3
• Polarizability: 22.336294 Å^3
• Polar Surface Area: 78.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%