2-(4-nitrophenyl)-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 74219
• Molecular Formular: C15H9NO4
• Molecular Mass: 267.23626
• Monoisotopic Mass: 267.05315777
• SMILES: O=C1c2c(cccc2)C(=O)C1c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H9NO4/c17-14-11-3-1-2-4-12(11)15(18)13(14)9-5-7-10(8-6-9)16(19)20/h1-8,13H
• InChIKey: ILBWATALSIGPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-(4-nitrophenyl)-2H-indene-1,3-dione
• Synonyms: 2-(4'-Nitrophenyl)indan-1,3-dione

Database IDs

• MDL Number: MFCD00193139
• PubChem SID: 162039138
• PubChem CID: 677845

CALCULATED PROPERTIES

• Acid pKa: -10.125133
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.37829933
• LogD (pH = 7.4): -0.3782995
• Log P: 2.8208895
• Molar Refractivity: 72.5582 cm^3
• Polarizability: 26.700264 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210°C

Safety Information

• Storage Warning: Irritant