7-hydroxy-4-(4-nitrophenyl)-2H-chromen-2-one

• ChemBase ID: 231531
• Molecular Formular: C15H9NO5
• Molecular Mass: 283.23566
• Monoisotopic Mass: 283.04807239
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H9NO5/c17-11-5-6-12-13(8-15(18)21-14(12)7-11)9-1-3-10(4-2-9)16(19)20/h1-8,17H
• InChIKey: RDKUUACFEGXQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-(4-nitrophenyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-(4-nitrophenyl)chromen-2-one
• Synonyms: 7-Hydroxy-4-(4-nitro-phenyl)-chromen-2-one

Database IDs

• MDL Number: MFCD03969985
• PubChem SID: 164287441
• PubChem CID: 5682293

CALCULATED PROPERTIES

• Acid pKa: 7.712055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.850337
• LogD (pH = 7.4): 2.6818779
• Log P: 2.852977
• Molar Refractivity: 84.4069 cm^3
• Polarizability: 27.787804 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.254

Product Information

• Purity: 95%