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

• ChemBase ID: 58712
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: C1(=O)C2CCCCC2C(=O)N1O
• Canonical SMILES: ON1C(=O)C2C(C1=O)CCCC2
• InChI: InChI=1S/C8H11NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h5-6,12H,1-4H2
• InChIKey: DBWVTDFTWIVIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-octahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-hydroxy-hexahydroisoindole-1,3-dione
• Synonyms: 2-Hydroxyhexahydro-1H-isoindole-1,3(2H)-dione

Database IDs

• CAS Number: 18886-85-6
• MDL Number: MFCD03085911
• PubChem SID: 162063475
• PubChem CID: 224981

CALCULATED PROPERTIES

• Acid pKa: 7.17508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50568783
• LogD (pH = 7.4): 0.08989319
• Log P: 0.5147307
• Molar Refractivity: 40.5948 cm^3
• Polarizability: 16.003937 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false