2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid

C6H3Cl3O4 — CID 102514979

IUPAC2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid
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)
InChIKeySLIIQDRTGIAUJS-UHFFFAOYSA-N
MW245.44 g/mol
LogP1.29
Rot. Bonds2

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

2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid (PubChem CID 102514979) has the molecular formula C6H3Cl3O4 and a molecular weight of 245.44 g/mol. Its IUPAC name is 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid
PubChem CID102514979
Molecular FormulaC6H3Cl3O4
Molecular Weight245.44 g/mol
Exact Mass243.91
IUPAC Name2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid
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)
InChIKeySLIIQDRTGIAUJS-UHFFFAOYSA-N
XLogP1.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Dichloro-5-oxo-2,5-dihydro-2-furylacetate
CID 21145098
(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-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
(2s)-2-Chloranyl-2-[(2r)-5-Oxidanylidene-2h-Furan-2-Yl]ethanoic Acid
CID 70789258
2-Chloromuconolactone
CID 3018678
5-Chloromuconolactone
CID 44146649
2,5-Dichloro-4-methyl-muconolactone
CID 44123537
(2-Chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid
CID 35
2,4-Dichloro-5-oxo-2,5-dihydro-2-furylacetic acid
CID 440410

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid?
The IUPAC name of 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid (CID 102514979) is 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid.
What is the SMILES notation for 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid?
The canonical SMILES for 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid 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)acetic acid?
The InChIKey is SLIIQDRTGIAUJS-UHFFFAOYSA-N. 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).
What are the key properties of 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid?
2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid has a molecular weight of 245.44 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid is sourced from PubChem (CID 102514979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).