3-chlorocyclopent-2-en-1-one

• ChemBase ID: 123269
• Molecular Formular: C5H5ClO
• Molecular Mass: 116.5456
• Monoisotopic Mass: 116.00289246
• SMILES: C1=C(Cl)CCC1=O
• Canonical SMILES: ClC1=CC(=O)CC1
• InChI: InChI=1S/C5H5ClO/c6-4-1-2-5(7)3-4/h3H,1-2H2
• InChIKey: KGKOCLPNPRMNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorocyclopent-2-en-1-one
• IUPAC Traditional name: 3-chlorocyclopent-2-en-1-one
• Synonyms: 3-chlorocyclopent-2-enone

Database IDs

• PubChem SID: 162217622
• PubChem CID: 40616

CALCULATED PROPERTIES

• Acid pKa: 15.318156
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1223047
• LogD (pH = 7.4): 1.1223047
• Log P: 1.1223047
• Molar Refractivity: 29.6099 cm^3
• Polarizability: 10.914148 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true