5-amino-2-cyclopropyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 308139
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)N)C1CC1
• Canonical SMILES: Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C11H10N2O2/c12-6-1-4-8-9(5-6)11(15)13(10(8)14)7-2-3-7/h1,4-5,7H,2-3,12H2
• InChIKey: ZDBRRTRQZCFUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 307990-29-0
• MDL Number: MFCD09971269

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5535462
• LogD (pH = 7.4): 0.55373526
• Log P: 0.5537377
• Molar Refractivity: 56.1231 cm^3
• Polarizability: 20.09791 Å^3
• Polar Surface Area: 63.4 Å^2