2-chloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one

C8H9ClO2 — CID 11275293

IUPAC2-chloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1(O)C=C(Cl)C(=O)C1
InChIInChI=1S/C8H9ClO2/c1-2-3-8(11)4-6(9)7(10)5-8/h2,4,11H,1,3,5H2
InChIKeyOXIOBGNLIYORPW-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.39
Rot. Bonds2

About 2-chloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one

2-chloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one (PubChem CID 11275293) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 2-chloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-chloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one
PubChem CID11275293
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name2-chloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1(O)C=C(Cl)C(=O)C1
InChIInChI=1S/C8H9ClO2/c1-2-3-8(11)4-6(9)7(10)5-8/h2,4,11H,1,3,5H2
InChIKeyOXIOBGNLIYORPW-UHFFFAOYSA-N
XLogP1.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.39
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-chloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of 2-chloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one (CID 11275293) is 2-chloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for 2-chloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for 2-chloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one is C=CCC1(O)C=C(Cl)C(=O)C1.
What is the InChIKey of 2-chloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is OXIOBGNLIYORPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-2-3-8(11)4-6(9)7(10)5-8/h2,4,11H,1,3,5H2.
What are the key properties of 2-chloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one?
2-chloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 172.61 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 11275293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).