1-(1-benzyl-5-nitro-1H-imidazol-4-yl)-2-nitroethan-1-one

• ChemBase ID: 810579
• Molecular Formular: C12H10N4O5
• Molecular Mass: 290.2316
• Monoisotopic Mass: 290.06511944
• SMILES: C(=O)(C[N+](=O)[O-])c1ncn(c1[N+](=O)[O-])Cc1ccccc1
• Canonical SMILES: O=C(c1ncn(c1[N+](=O)[O-])Cc1ccccc1)C[N+](=O)[O-]
• InChI: InChI=1S/C12H10N4O5/c17-10(7-15(18)19)11-12(16(20)21)14(8-13-11)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
• InChIKey: NCGPOUCWHOHOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzyl-5-nitro-1H-imidazol-4-yl)-2-nitroethan-1-one
• IUPAC Traditional name: 1-(1-benzyl-5-nitroimidazol-4-yl)-2-nitroethanone
• Synonyms: 2-NITRO-1-[5-NITRO-1-(PHENYLMETHYL)-1H-IMIDAZOL-4-YL] ETHANONE

Database IDs

• CAS Number: 69195-97-7

CALCULATED PROPERTIES

• Acid pKa: 3.015472
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.828886
• LogD (pH = 7.4): -1.3458291
• Log P: 1.5058616
• Molar Refractivity: 69.151 cm^3
• Polarizability: 26.213085 Å^3
• Polar Surface Area: 121.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%