1-(4-nitrophenyl)-2-phenylethane-1,2-dione

• ChemBase ID: 85737
• Molecular Formular: C14H9NO4
• Molecular Mass: 255.22556
• Monoisotopic Mass: 255.05315777
• SMILES: [N+](=O)(c1ccc(cc1)C(=O)C(=O)c1ccccc1)[O-]
• Canonical SMILES: O=C(C(=O)c1ccccc1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H9NO4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9H
• InChIKey: GPDKREBNFFEDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-(4-nitrophenyl)-2-phenylethane-1,2-dione
• Synonyms: 1-(4-nitrophenyl)-2-phenylethane-1,2-dione

Database IDs

• CAS Number: 22711-24-6
• MDL Number: MFCD00173724
• PubChem SID: 162072853
• PubChem CID: 283893

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1847107
• LogD (pH = 7.4): 3.1847107
• Log P: 3.1847107
• Molar Refractivity: 69.3975 cm^3
• Polarizability: 25.580877 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true