5,5-dichlorocyclopent-3-ene-1,2-dione

C5H2Cl2O2 — CID 53428246

IUPAC5,5-dichlorocyclopent-3-ene-1,2-dione
SMILESO=C1C=CC(Cl)(Cl)C1=O
InChIInChI=1S/C5H2Cl2O2/c6-5(7)2-1-3(8)4(5)9/h1-2H
InChIKeyOEBRZZKMGWHSGW-UHFFFAOYSA-N
MW164.97 g/mol
LogP0.87
Rot. Bonds

About 5,5-dichlorocyclopent-3-ene-1,2-dione

5,5-dichlorocyclopent-3-ene-1,2-dione (PubChem CID 53428246) has the molecular formula C5H2Cl2O2 and a molecular weight of 164.97 g/mol. Its IUPAC name is 5,5-dichlorocyclopent-3-ene-1,2-dione.

Molecular Properties

Compound Name5,5-dichlorocyclopent-3-ene-1,2-dione
PubChem CID53428246
Molecular FormulaC5H2Cl2O2
Molecular Weight164.97 g/mol
Exact Mass163.94
IUPAC Name5,5-dichlorocyclopent-3-ene-1,2-dione
SMILESO=C1C=CC(Cl)(Cl)C1=O
InChIInChI=1S/C5H2Cl2O2/c6-5(7)2-1-3(8)4(5)9/h1-2H
InChIKeyOEBRZZKMGWHSGW-UHFFFAOYSA-N
XLogP0.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.97
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,5-dichlorocyclopent-3-ene-1,2-dione?
The IUPAC name of 5,5-dichlorocyclopent-3-ene-1,2-dione (CID 53428246) is 5,5-dichlorocyclopent-3-ene-1,2-dione.
What is the SMILES notation for 5,5-dichlorocyclopent-3-ene-1,2-dione?
The canonical SMILES for 5,5-dichlorocyclopent-3-ene-1,2-dione is O=C1C=CC(Cl)(Cl)C1=O.
What is the InChIKey of 5,5-dichlorocyclopent-3-ene-1,2-dione?
The InChIKey is OEBRZZKMGWHSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2Cl2O2/c6-5(7)2-1-3(8)4(5)9/h1-2H.
What are the key properties of 5,5-dichlorocyclopent-3-ene-1,2-dione?
5,5-dichlorocyclopent-3-ene-1,2-dione has a molecular weight of 164.97 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichlorocyclopent-3-ene-1,2-dione is sourced from PubChem (CID 53428246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).