3,3-dichlorooxane-2,6-dione

C5H4Cl2O3 — CID 54338163

IUPAC3,3-dichlorooxane-2,6-dione
SMILESO=C1CCC(Cl)(Cl)C(=O)O1
InChIInChI=1S/C5H4Cl2O3/c6-5(7)2-1-3(8)10-4(5)9/h1-2H2
InChIKeyTWZWIFYJWPFTDE-UHFFFAOYSA-N
MW182.99 g/mol
LogP1.02
Rot. Bonds

About 3,3-dichlorooxane-2,6-dione

3,3-dichlorooxane-2,6-dione (PubChem CID 54338163) has the molecular formula C5H4Cl2O3 and a molecular weight of 182.99 g/mol. Its IUPAC name is 3,3-dichlorooxane-2,6-dione.

Molecular Properties

Compound Name3,3-dichlorooxane-2,6-dione
PubChem CID54338163
Molecular FormulaC5H4Cl2O3
Molecular Weight182.99 g/mol
Exact Mass181.95
IUPAC Name3,3-dichlorooxane-2,6-dione
SMILESO=C1CCC(Cl)(Cl)C(=O)O1
InChIInChI=1S/C5H4Cl2O3/c6-5(7)2-1-3(8)10-4(5)9/h1-2H2
InChIKeyTWZWIFYJWPFTDE-UHFFFAOYSA-N
XLogP1.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.99
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5R)-9-oxa-1-azaspiro[4.5]decane-2,8,10-trione
CID 12939009
3,3-dimethyloxane-2,6-dione;ethanol
CID 158820493
3-chloro-3-hydroxyoxolane-2,5-dione
CID 91503730
oxolane-2,5-dione;zinc
CID 159620051
3-tert-butyl-3-dimethylsilyloxyoxane-2,6-dione
CID 174975995
(2,6-13C2)oxane-2,6-dione
CID 45039353
ethene;oxolane-2,5-dione
CID 88750918
2-oxaspiro[4.4]nonane-1,3-dione
CID 2737102
3,3-dichloro-1-oxaspiro[3.4]octan-2-one
CID 10607885
2,7-dioxaspiro[4.4]nonane-1,3-dione
CID 63332135
oxacyclododecane-2,12-dione
CID 14785770
oxane-2,6-dione;hydrofluoride
CID 158320792

Frequently Asked Questions

What is the IUPAC name of 3,3-dichlorooxane-2,6-dione?
The IUPAC name of 3,3-dichlorooxane-2,6-dione (CID 54338163) is 3,3-dichlorooxane-2,6-dione.
What is the SMILES notation for 3,3-dichlorooxane-2,6-dione?
The canonical SMILES for 3,3-dichlorooxane-2,6-dione is O=C1CCC(Cl)(Cl)C(=O)O1.
What is the InChIKey of 3,3-dichlorooxane-2,6-dione?
The InChIKey is TWZWIFYJWPFTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl2O3/c6-5(7)2-1-3(8)10-4(5)9/h1-2H2.
What are the key properties of 3,3-dichlorooxane-2,6-dione?
3,3-dichlorooxane-2,6-dione has a molecular weight of 182.99 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichlorooxane-2,6-dione is sourced from PubChem (CID 54338163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).