2-(but-3-en-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 797431
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: C1(=O)N(C(=O)c2c1cccc2)C(C)C=C
• Canonical SMILES: C=CC(N1C(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C12H11NO2/c1-3-8(2)13-11(14)9-6-4-5-7-10(9)12(13)15/h3-8H,1H2,2H3
• InChIKey: HFXXCZWZDXSDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(but-3-en-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(but-3-en-2-yl)isoindole-1,3-dione
• Synonyms: 2-(But-3-en-2-yl)isoindoline-1,3-dione

Database IDs

• CAS Number: 7065-5-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.064924
• LogD (pH = 7.4): 2.064924
• Log P: 2.064924
• Molar Refractivity: 57.793 cm^3
• Polarizability: 21.252584 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%