4-hydroxy-10-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase ID: 287248
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: O=C1N(O)C(=O)C2C3OC(C=C3)C12
• Canonical SMILES: ON1C(=O)C2C(C1=O)C1OC2C=C1
• InChI: InChI=1S/C8H7NO4/c10-7-5-3-1-2-4(13-3)6(5)8(11)9(7)12/h1-6,12H
• InChIKey: PPVGNPSAUJFBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-10-oxa-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: 4-hydroxy-10-oxa-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: 2-Hydroxy-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione

Database IDs

• CAS Number: 5596-17-8
• MDL Number: MFCD00180244
• PubChem SID: 180672779
• PubChem CID: 316847

CALCULATED PROPERTIES

• Acid pKa: 7.162149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84460783
• LogD (pH = 7.4): -1.2681882
• Log P: -0.8352946
• Molar Refractivity: 40.9243 cm^3
• Polarizability: 15.814523 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%