7-hydroxy-3-(4-nitrophenyl)-2H-chromen-2-one

• ChemBase ID: 59546
• Molecular Formular: C15H9NO5
• Molecular Mass: 283.23566
• Monoisotopic Mass: 283.04807239
• SMILES: c1(=O)c(cc2c(o1)cc(cc2)O)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H9NO5/c17-12-6-3-10-7-13(15(18)21-14(10)8-12)9-1-4-11(5-2-9)16(19)20/h1-8,17H
• InChIKey: ZIEKCHGRRCVQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-nitrophenyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3-(4-nitrophenyl)chromen-2-one
• Synonyms: 7-Hydroxy-3-(4-nitrophenyl)-2H-chromen-2-one

Database IDs

• MDL Number: MFCD06634033
• PubChem SID: 162064309
• PubChem CID: 5742196

CALCULATED PROPERTIES

• Acid pKa: 7.5255737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0838168
• LogD (pH = 7.4): 2.8471484
• Log P: 3.0878663
• Molar Refractivity: 75.3063 cm^3
• Polarizability: 27.858656 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false