7-oxabicyclo[2.2.1]hepta-2,5-diene

• ChemBase ID: 128767
• Molecular Formular: C6H6O
• Molecular Mass: 94.11124
• Monoisotopic Mass: 94.04186481
• SMILES: C1=CC2C=CC1O2
• Canonical SMILES: C1=CC2OC1C=C2
• InChI: InChI=1S/C6H6O/c1-2-6-4-3-5(1)7-6/h1-6H
• InChIKey: YKCNBNDWSATCJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxabicyclo[2.2.1]hepta-2,5-diene
• IUPAC Traditional name: 7-oxabicyclo[2.2.1]hepta-2,5-diene
• Synonyms: Oxanorbornadiene

Database IDs

• CAS Number: 6569-83-1
• PubChem SID: 162223071
• PubChem CID: 1512660
• Wikipedia Title: Oxanorbornadiene

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.955465
• LogD (pH = 7.4): 0.955465
• Log P: 0.955465
• Molar Refractivity: 29.0521 cm^3
• Polarizability: 10.532214 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true