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

• ChemBase ID: 34333
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: C1OC(=O)C(C1)N1C(=O)c2c(C1=O)cccc2
• Canonical SMILES: O=C1N(C2CCOC2=O)C(=O)c2c1cccc2
• InChI: InChI=1S/C12H9NO4/c14-10-7-3-1-2-4-8(7)11(15)13(10)9-5-6-17-12(9)16/h1-4,9H,5-6H2
• InChIKey: HPJABVAESJDAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxooxolan-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-oxooxolan-3-yl)isoindole-1,3-dione
• Synonyms: 2-(2-Oxotetrahydrofuran-3-yl)-1H-isoindole-1,3(2H)-dione

Database IDs

• CAS Number: 42473-02-9
• MDL Number: MFCD00276776
• PubChem SID: 160997640
• PubChem CID: 2783926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.64136755
• LogD (pH = 7.4): 0.64136755
• Log P: 0.64136755
• Molar Refractivity: 57.7069 cm^3
• Polarizability: 21.633604 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false