5-amino-2-(4-aminophenyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 56122
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: c1cc(cc2c1C(=O)N(C2=O)c1ccc(cc1)N)N
• Canonical SMILES: Nc1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)N
• InChI: InChI=1S/C14H11N3O2/c15-8-1-4-10(5-2-8)17-13(18)11-6-3-9(16)7-12(11)14(17)19/h1-7H,15-16H2
• InChIKey: TUXYWZQZGJNBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(4-aminophenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-amino-2-(4-aminophenyl)isoindole-1,3-dione
• Synonyms: 5-Amino-2-(4-aminophenyl)-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD00430450
• PubChem SID: 162060885
• PubChem CID: 834392

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9156483
• LogD (pH = 7.4): 0.917186
• Log P: 0.91720563
• Molar Refractivity: 73.3899 cm^3
• Polarizability: 26.37483 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false