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

• ChemBase ID: 175212
• Molecular Formular: C16H12N2O5
• Molecular Mass: 312.27688
• Monoisotopic Mass: 312.07462149
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)c1c(cc(cc1)[N+](=O)[O-])OCC
• Canonical SMILES: CCOc1cc(ccc1N1C(=O)c2c(C1=O)cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C16H12N2O5/c1-2-23-14-9-10(18(21)22)7-8-13(14)17-15(19)11-5-3-4-6-12(11)16(17)20/h3-9H,2H2,1H3
• InChIKey: DHMIRCIBPRTIDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxy-4-nitrophenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-ethoxy-4-nitrophenyl)isoindole-1,3-dione
• Synonyms: 3-Ethyloxy-4-(phthalimidyl)-1-nitrobenzene; 2-(2-Ethoxy-4-nitrophenyl)-1H-isoindole-1,3(2H)-dione; 2-(4-Nitro-2-ethoxyphenyl)pthalimide

Database IDs

• CAS Number: 106981-60-6
• PubChem SID: 164231122
• PubChem CID: 20231440

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7141783
• LogD (pH = 7.4): 2.7141783
• Log P: 2.7141783
• Molar Refractivity: 82.5256 cm^3
• Polarizability: 30.378935 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate
• Apperance: Light Yellow Solid