octahydro-1H-isoindole-1,3-dione

• ChemBase ID: 69786
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: C12C(CCCC1)C(=O)NC2=O
• Canonical SMILES: O=C1NC(=O)C2C1CCCC2
• InChI: InChI=1S/C8H11NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11)
• InChIKey: WLDMPODMCFGWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: hexahydro-2H-isoindole-1,3-dione
• Synonyms: 1,2-Cyclohexanedicarboximide

Database IDs

• CAS Number: 1444-94-6
• MDL Number: MFCD00035737
• PubChem SID: 162035511
• PubChem CID: 73559

CALCULATED PROPERTIES

• Acid pKa: 10.424004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5179073
• LogD (pH = 7.4): 0.51750636
• Log P: 0.51791245
• Molar Refractivity: 38.8302 cm^3
• Polarizability: 15.32737 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%