pentalene

• ChemBase ID: 128859
• Molecular Formular: C8H6
• Molecular Mass: 102.13324
• Monoisotopic Mass: 102.04695019
• SMILES: C1=CC2=CC=CC2=C1
• Canonical SMILES: C1=CC2=CC=CC2=C1
• InChI: InChI=1S/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H
• InChIKey: GUVXZFRDPCKWEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentalene
• IUPAC Traditional name: pentalene
• Synonyms: Pentalene

Database IDs

• CAS Number: 250-25-9
• PubChem SID: 162223162
• PubChem CID: 5460726
• CHEBI ID: 33074
• Wikipedia Title: Pentalene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.242722
• LogD (pH = 7.4): 1.242722
• Log P: 1.242722
• Molar Refractivity: 38.8342 cm^3
• Polarizability: 13.118731 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true