2,2-dichloro-1H,2H,2aH,7H,7aH-cyclobuta[a]inden-1-one

• ChemBase ID: 80865
• Molecular Formular: C11H8Cl2O
• Molecular Mass: 227.08662
• Monoisotopic Mass: 225.99522024
• SMILES: O=C1C(C2C1Cc1ccccc21)(Cl)Cl
• Canonical SMILES: O=C1C2Cc3c(C2C1(Cl)Cl)cccc3
• InChI: InChI=1S/C11H8Cl2O/c12-11(13)9-7-4-2-1-3-6(7)5-8(9)10(11)14/h1-4,8-9H,5H2
• InChIKey: KAGZBEUEDMPZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-1H,2H,2aH,7H,7aH-cyclobuta[a]inden-1-one
• IUPAC Traditional name: 2,2-dichloro-2aH,7H,7aH-cyclobuta[a]inden-1-one
• Synonyms: 2,2-dichloro-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-1-one

Database IDs

• CAS Number: 7316-61-2
• MDL Number: MFCD00027400
• PubChem SID: 162067984
• PubChem CID: 2776683

CALCULATED PROPERTIES

• Acid pKa: 15.321992
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6105514
• LogD (pH = 7.4): 3.6105514
• Log P: 3.6105514
• Molar Refractivity: 56.9895 cm^3
• Polarizability: 21.842777 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true