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

C6H3Cl2O4- — CID 21145098

IUPAC2-(2,4-dichloro-5-oxofuran-2-yl)acetate
SMILESO=C([O-])CC1(Cl)C=C(Cl)C(=O)O1
InChIInChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1
InChIKeyRNYNGUYSDYOCLB-UHFFFAOYSA-M
MW209.99 g/mol
LogP-0.26
Rot. Bonds2

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

2-(2,4-dichloro-5-oxofuran-2-yl)acetate (PubChem CID 21145098) has the molecular formula C6H3Cl2O4- and a molecular weight of 209.99 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-oxofuran-2-yl)acetate.

Molecular Properties

Compound Name2-(2,4-dichloro-5-oxofuran-2-yl)acetate
PubChem CID21145098
Molecular FormulaC6H3Cl2O4-
Molecular Weight209.99 g/mol
Exact Mass208.94
IUPAC Name2-(2,4-dichloro-5-oxofuran-2-yl)acetate
SMILESO=C([O-])CC1(Cl)C=C(Cl)C(=O)O1
InChIInChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1
InChIKeyRNYNGUYSDYOCLB-UHFFFAOYSA-M
XLogP-0.26
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.99
LogP ≤ 5-0.26
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-(2-Chloro-4-methyl-5-oxofuran-2-yl)acetate
CID 102515284
(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid
CID 25244291
2-Chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate
CID 102514945
2-Chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate
CID 102514978
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-Chloro-4-methyl-muconolactone
CID 25201474
(+)-2-Chloromuconolactone
CID 25201600
2,5-Dichloro-4-methyl-muconolactone
CID 44123537

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-oxofuran-2-yl)acetate?
The IUPAC name of 2-(2,4-dichloro-5-oxofuran-2-yl)acetate (CID 21145098) is 2-(2,4-dichloro-5-oxofuran-2-yl)acetate.
What is the SMILES notation for 2-(2,4-dichloro-5-oxofuran-2-yl)acetate?
The canonical SMILES for 2-(2,4-dichloro-5-oxofuran-2-yl)acetate is O=C([O-])CC1(Cl)C=C(Cl)C(=O)O1.
What is the InChIKey of 2-(2,4-dichloro-5-oxofuran-2-yl)acetate?
The InChIKey is RNYNGUYSDYOCLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1.
What are the key properties of 2-(2,4-dichloro-5-oxofuran-2-yl)acetate?
2-(2,4-dichloro-5-oxofuran-2-yl)acetate has a molecular weight of 209.99 g/mol, XLogP of -0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-oxofuran-2-yl)acetate is sourced from PubChem (CID 21145098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).