5-amino-6-methyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 309476
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: N1C(=O)c2c(C1=O)cc(c(c2)C)N
• Canonical SMILES: O=C1NC(=O)c2c1cc(N)c(c2)C
• InChI: InChI=1S/C9H8N2O2/c1-4-2-5-6(3-7(4)10)9(13)11-8(5)12/h2-3H,10H2,1H3,(H,11,12,13)
• InChIKey: LPZKZQICLYRDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-methyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-amino-6-methyl-2H-isoindole-1,3-dione
• Synonyms: 5-amino-6-methyl-1H-isoindole-1,3(2H)-dione

Database IDs

• CAS Number: 1227465-60-2
• MDL Number: MFCD16556152

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37743187
• LogD (pH = 7.4): 0.35572812
• Log P: 0.37791848
• Molar Refractivity: 49.0564 cm^3
• Polarizability: 17.079567 Å^3
• Polar Surface Area: 72.19 Å^2