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

• ChemBase ID: 170981
• Molecular Formular: C14H8N2O5
• Molecular Mass: 284.22372
• Monoisotopic Mass: 284.04332137
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)c1c(cc(cc1)[N+](=O)[O-])O
• Canonical SMILES: Oc1cc(ccc1N1C(=O)c2c(C1=O)cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C14H8N2O5/c17-12-7-8(16(20)21)5-6-11(12)15-13(18)9-3-1-2-4-10(9)14(15)19/h1-7,17H
• InChIKey: FOKQLZFZMUOLSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxy-4-nitrophenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-hydroxy-4-nitrophenyl)isoindole-1,3-dione
• Synonyms: 2-(2-Hydroxy-4-nitrophenyl)-1H-isoindole-1,3(2H)-dione; N-(2-Hydroxy-4-nitrophenyl)phthalimide

Database IDs

• CAS Number: 117346-07-3
• PubChem SID: 164226891
• PubChem CID: 4679558

CALCULATED PROPERTIES

• Acid pKa: 7.042343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1993012
• LogD (pH = 7.4): 1.7042431
• Log P: 2.2114763
• Molar Refractivity: 73.2947 cm^3
• Polarizability: 26.657343 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid