2-(1-chloroprop-2-enyl)-2-hydroxycyclopent-3-en-1-one

C8H9ClO2 — CID 67893271

IUPAC2-(1-chloroprop-2-enyl)-2-hydroxycyclopent-3-en-1-one
SMILESC=CC(Cl)C1(O)C=CCC1=O
InChIInChI=1S/C8H9ClO2/c1-2-6(9)8(11)5-3-4-7(8)10/h2-3,5-6,11H,1,4H2
InChIKeyNIWCBSABMSWEQA-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.04
Rot. Bonds2

About 2-(1-chloroprop-2-enyl)-2-hydroxycyclopent-3-en-1-one

2-(1-chloroprop-2-enyl)-2-hydroxycyclopent-3-en-1-one (PubChem CID 67893271) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 2-(1-chloroprop-2-enyl)-2-hydroxycyclopent-3-en-1-one.

Molecular Properties

Compound Name2-(1-chloroprop-2-enyl)-2-hydroxycyclopent-3-en-1-one
PubChem CID67893271
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name2-(1-chloroprop-2-enyl)-2-hydroxycyclopent-3-en-1-one
SMILESC=CC(Cl)C1(O)C=CCC1=O
InChIInChI=1S/C8H9ClO2/c1-2-6(9)8(11)5-3-4-7(8)10/h2-3,5-6,11H,1,4H2
InChIKeyNIWCBSABMSWEQA-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Bis(6-chloro-1-hydroxycyclohexa-2,4-dien-1-yl)methanone
CID 68154109
2-Hydroxy-2-prop-2-enylcyclopent-3-en-1-one
CID 68947962
4-Chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one
CID 14643742
2-chloro-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]ethanone
CID 97049869
2-chloro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]ethanone
CID 97049870
(4R,5S)-4-chloro-5-ethenyl-5-hydroxy-2,3-dimethylcyclopent-2-en-1-one
CID 131076652

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroprop-2-enyl)-2-hydroxycyclopent-3-en-1-one?
The IUPAC name of 2-(1-chloroprop-2-enyl)-2-hydroxycyclopent-3-en-1-one (CID 67893271) is 2-(1-chloroprop-2-enyl)-2-hydroxycyclopent-3-en-1-one.
What is the SMILES notation for 2-(1-chloroprop-2-enyl)-2-hydroxycyclopent-3-en-1-one?
The canonical SMILES for 2-(1-chloroprop-2-enyl)-2-hydroxycyclopent-3-en-1-one is C=CC(Cl)C1(O)C=CCC1=O.
What is the InChIKey of 2-(1-chloroprop-2-enyl)-2-hydroxycyclopent-3-en-1-one?
The InChIKey is NIWCBSABMSWEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-2-6(9)8(11)5-3-4-7(8)10/h2-3,5-6,11H,1,4H2.
What are the key properties of 2-(1-chloroprop-2-enyl)-2-hydroxycyclopent-3-en-1-one?
2-(1-chloroprop-2-enyl)-2-hydroxycyclopent-3-en-1-one has a molecular weight of 172.61 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroprop-2-enyl)-2-hydroxycyclopent-3-en-1-one is sourced from PubChem (CID 67893271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).