2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate

C6H2Cl3O4- — CID 102514978

IUPAC2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate
SMILESO=C1OC(Cl)(C(Cl)C(=O)[O-])C=C1Cl
InChIInChI=1S/C6H3Cl3O4/c7-2-1-6(9,13-5(2)12)3(8)4(10)11/h1,3H,(H,10,11)/p-1
InChIKeySLIIQDRTGIAUJS-UHFFFAOYSA-M
MW244.44 g/mol
LogP-0.04
Rot. Bonds2

About 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate

2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate (PubChem CID 102514978) has the molecular formula C6H2Cl3O4- and a molecular weight of 244.44 g/mol. Its IUPAC name is 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate.

Molecular Properties

Compound Name2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate
PubChem CID102514978
Molecular FormulaC6H2Cl3O4-
Molecular Weight244.44 g/mol
Exact Mass242.90
IUPAC Name2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate
SMILESO=C1OC(Cl)(C(Cl)C(=O)[O-])C=C1Cl
InChIInChI=1S/C6H3Cl3O4/c7-2-1-6(9,13-5(2)12)3(8)4(10)11/h1,3H,(H,10,11)/p-1
InChIKeySLIIQDRTGIAUJS-UHFFFAOYSA-M
XLogP-0.04
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.44
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate
CID 25244290
2,4-Dichloro-5-oxo-2,5-dihydro-2-furylacetate
CID 21145098
Chloro(5-oxo-2,5-dihydrofuran-2-yl)acetate
CID 74427955
2-Chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate
CID 102514945
2-(2,4-Dichloro-5-oxofuran-2-yl)propanoate
CID 102515041
2-Chloro-2-(2-chloro-5-oxofuran-2-yl)acetate
CID 102515186
2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetate
CID 126961214
2-Chloro-4-fluoromuconolactone
CID 44123353
2,5-Dichloro-4-methyl-muconolactone
CID 44123537
2,4-Dichloro-5-oxo-2,5-dihydro-2-furylacetic acid
CID 440410
(2-Chloro-5-oxo-2,5-dihydro-2-furyl)acetate
CID 23615187
2-Chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid
CID 102514946

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate?
The IUPAC name of 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate (CID 102514978) is 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate.
What is the SMILES notation for 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate?
The canonical SMILES for 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate is O=C1OC(Cl)(C(Cl)C(=O)[O-])C=C1Cl.
What is the InChIKey of 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate?
The InChIKey is SLIIQDRTGIAUJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3Cl3O4/c7-2-1-6(9,13-5(2)12)3(8)4(10)11/h1,3H,(H,10,11)/p-1.
What are the key properties of 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate?
2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate has a molecular weight of 244.44 g/mol, XLogP of -0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate is sourced from PubChem (CID 102514978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).