1-(3-hydroxy-4-nitrophenyl)ethan-1-one

• ChemBase ID: 179905
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: CC(=O)c1cc(c(cc1)[N+](=O)[O-])O
• Canonical SMILES: CC(=O)c1ccc(c(c1)O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-5(10)6-2-3-7(9(12)13)8(11)4-6/h2-4,11H,1H3
• InChIKey: LHGMRIVCXMLBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxy-4-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-hydroxy-4-nitrophenyl)ethanone

Database IDs

• CAS Number: 89942-63-2
• PubChem SID: 164235815
• PubChem CID: 21719163

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0093373
• LogD (pH = 7.4): -0.25967953
• Log P: 1.1673121
• Molar Refractivity: 45.7664 cm^3
• Polarizability: 16.631273 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 5.8514004