2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one

C8H8Cl2O2 — CID 5324036

IUPAC2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1(O)CC(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H8Cl2O2/c1-2-3-8(12)4-5(11)6(9)7(8)10/h2,12H,1,3-4H2
InChIKeyVTKYNJQROIVSPT-UHFFFAOYSA-N
MW207.06 g/mol
LogP1.96
Rot. Bonds2

About 2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one

2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one (PubChem CID 5324036) has the molecular formula C8H8Cl2O2 and a molecular weight of 207.06 g/mol. Its IUPAC name is 2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one
PubChem CID5324036
Molecular FormulaC8H8Cl2O2
Molecular Weight207.06 g/mol
Exact Mass205.99
IUPAC Name2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1(O)CC(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H8Cl2O2/c1-2-3-8(12)4-5(11)6(9)7(8)10/h2,12H,1,3-4H2
InChIKeyVTKYNJQROIVSPT-UHFFFAOYSA-N
XLogP1.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.06
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of 2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one (CID 5324036) is 2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for 2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for 2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one is C=CCC1(O)CC(=O)C(Cl)=C1Cl.
What is the InChIKey of 2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is VTKYNJQROIVSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O2/c1-2-3-8(12)4-5(11)6(9)7(8)10/h2,12H,1,3-4H2.
What are the key properties of 2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one?
2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 207.06 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 5324036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).