1-(3,4,5-trimethoxy-2-nitrophenyl)ethan-1-one

• ChemBase ID: 796855
• Molecular Formular: C11H13NO6
• Molecular Mass: 255.22402
• Monoisotopic Mass: 255.07428714
• SMILES: C(=O)(C)c1c(c(c(c(c1)OC)OC)OC)[N+](=O)[O-]
• Canonical SMILES: COc1cc(C(=O)C)c(c(c1OC)OC)[N+](=O)[O-]
• InChI: InChI=1S/C11H13NO6/c1-6(13)7-5-8(16-2)10(17-3)11(18-4)9(7)12(14)15/h5H,1-4H3
• InChIKey: ZHVMCSUVRFDCIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trimethoxy-2-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,4,5-trimethoxy-2-nitrophenyl)ethanone
• Synonyms: 1-(3,4,5-TriMethoxy-2-nitrophenyl)ethanone

Database IDs

• CAS Number: 54173-39-6

CALCULATED PROPERTIES

• Acid pKa: 14.655939
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9978637
• LogD (pH = 7.4): 0.9978637
• Log P: 0.9978637
• Molar Refractivity: 62.1709 cm^3
• Polarizability: 23.639378 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%