1-(5-hydroxy-2-nitrophenyl)ethan-1-one

• ChemBase ID: 179906
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: CC(=O)c1c(ccc(c1)O)[N+](=O)[O-]
• Canonical SMILES: Oc1ccc(c(c1)C(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-5(10)7-4-6(11)2-3-8(7)9(12)13/h2-4,11H,1H3
• InChIKey: PHQWMZYOGOPUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-hydroxy-2-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-hydroxy-2-nitrophenyl)ethanone

Database IDs

• CAS Number: 30879-49-3
• PubChem SID: 164235816
• PubChem CID: 597084

CALCULATED PROPERTIES

• Acid pKa: 6.574909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.132509
• LogD (pH = 7.4): 0.30405784
• Log P: 1.1673121
• Molar Refractivity: 45.7664 cm^3
• Polarizability: 16.631187 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true