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

• ChemBase ID: 288451
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: O=C1NC(=O)C2C3CC(C=C3)C12
• Canonical SMILES: O=C1NC(=O)C2C1C1C=CC2C1
• InChI: InChI=1S/C9H9NO2/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h1-2,4-7H,3H2,(H,10,11,12)
• InChIKey: GPIUUMROPXDNRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: 4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: 3a,4,7,7a-Tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

Database IDs

• CAS Number: 3647-74-3
• MDL Number: MFCD08704199
• PubChem SID: 180673982
• PubChem CID: 97723

CALCULATED PROPERTIES

• Acid pKa: 10.411979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17827086
• LogD (pH = 7.4): -0.17868307
• Log P: -0.1782656
• Molar Refractivity: 42.6408 cm^3
• Polarizability: 16.195145 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%