2-(3-aminophenyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 270171
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: N1(C(=O)c2c(C1=O)cccc2)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H10N2O2/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(16)18/h1-8H,15H2
• InChIKey: OOPLRJVJUNAQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(3-aminophenyl)isoindole-1,3-dione
• Synonyms: 2-(3-aminophenyl)-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD00441116
• PubChem SID: 164326081
• PubChem CID: 960942

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7425678
• LogD (pH = 7.4): 1.7460866
• Log P: 1.7461315
• Molar Refractivity: 68.6895 cm^3
• Polarizability: 25.229511 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.166

Product Information

• Purity: 95%