(7Z)-7-(3,3-dichloroprop-2-en-1-ylidene)-2H,5H,6H,7H-cyclopenta[b]pyran-2-one

• ChemBase ID: 184931
• Molecular Formular: C11H8Cl2O2
• Molecular Mass: 243.08602
• Monoisotopic Mass: 241.99013486
• SMILES: c12oc(=O)ccc1CC/C/2=C/C=C(Cl)Cl
• Canonical SMILES: ClC(=C/C=C\1/CCc2c1oc(=O)cc2)Cl
• InChI: InChI=1S/C11H8Cl2O2/c12-9(13)5-3-7-1-2-8-4-6-10(14)15-11(7)8/h3-6H,1-2H2/b7-3-
• InChIKey: ZQMYAUZNHWFGPV-CLTKARDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7Z)-7-(3,3-dichloroprop-2-en-1-ylidene)-2H,5H,6H,7H-cyclopenta[b]pyran-2-one
• IUPAC Traditional name: (7Z)-7-(3,3-dichloroprop-2-en-1-ylidene)-5H,6H-cyclopenta[b]pyran-2-one

Database IDs

• PubChem SID: 164240841
• PubChem CID: 1788146

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6270778
• LogD (pH = 7.4): 2.6270778
• Log P: 2.6270778
• Molar Refractivity: 73.8087 cm^3
• Polarizability: 23.067585 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds