1-(2-hydroxy-4-nitrophenyl)ethan-1-one

• ChemBase ID: 79902
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: [N+](=O)(c1ccc(c(c1)O)C(=O)C)[O-]
• Canonical SMILES: CC(=O)c1ccc(cc1O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-5(10)7-3-2-6(9(12)13)4-8(7)11/h2-4,11H,1H3
• InChIKey: MBWXEEAWDJCUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-4-nitrophenyl)ethan-1-one
• IUPAC Traditional name: acetophenone,2-hydroxy-4-nitro
• Synonyms: 1-(2-Hydroxy-4-nitrophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD00218551
• PubChem SID: 162044665
• PubChem CID: 2775593

CALCULATED PROPERTIES

• Acid pKa: 8.938685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8171555
• LogD (pH = 7.4): 1.8050374
• Log P: 1.8173122
• Molar Refractivity: 45.7664 cm^3
• Polarizability: 16.630455 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true