bicyclo[2.2.0]hexa-2,5-diene

• ChemBase ID: 126926
• Molecular Formular: C6H6
• Molecular Mass: 78.11184
• Monoisotopic Mass: 78.04695019
• SMILES: C1=CC2C=CC12
• Canonical SMILES: C1=CC2C1C=C2
• InChI: InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1-6H
• InChIKey: CTLSARLLLBZBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.0]hexa-2,5-diene
• IUPAC Traditional name: dewar benzene
• Synonyms: Dewar benzene

Database IDs

• CAS Number: 5649-95-6
• PubChem SID: 162221252
• PubChem CID: 98808
• Chemspider ID: 89242
• Wikipedia Title: Dewar_benzene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.1647437
• LogD (pH = 7.4): 1.1647437
• Log P: 1.1647437
• Molar Refractivity: 27.9322 cm^3
• Polarizability: 9.87751 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true