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

• ChemBase ID: 291760
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: O=C1N(CC=C)C(=O)c2c1cccc2
• Canonical SMILES: C=CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H9NO2/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h2-6H,1,7H2
• InChIKey: MHHGQWMCVNQHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(prop-2-en-1-yl)isoindole-1,3-dione
• Synonyms: 2-Allylisoindoline-1,3-dione

Database IDs

• CAS Number: 5428-09-1
• MDL Number: MFCD00158662
• PubChem SID: 180677291
• PubChem CID: 224401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6483489
• LogD (pH = 7.4): 1.6483489
• Log P: 1.6483489
• Molar Refractivity: 53.3742 cm^3
• Polarizability: 19.414875 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%