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

• ChemBase ID: 311885
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)N)CC(C)C
• Canonical SMILES: CC(CN1C(=O)c2c(C1=O)ccc(c2)N)C
• InChI: InChI=1S/C12H14N2O2/c1-7(2)6-14-11(15)9-4-3-8(13)5-10(9)12(14)16/h3-5,7H,6,13H2,1-2H3
• InChIKey: NMJKQKWZDKOARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 305360-15-0
• MDL Number: MFCD02189647

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3322445
• LogD (pH = 7.4): 1.3324734
• Log P: 1.3324764
• Molar Refractivity: 62.6561 cm^3
• Polarizability: 22.648163 Å^3
• Polar Surface Area: 63.4 Å^2