2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid

C6H4Cl2O4 — CID 126961215

IUPAC2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid
SMILESO=C1OC(C(Cl)C(=O)O)C=C1Cl
InChIInChI=1S/C6H4Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1,3-4H,(H,9,10)
InChIKeyCQADNSGGFXZZFU-UHFFFAOYSA-N
MW211.00 g/mol
LogP0.73
Rot. Bonds2

About 2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid

2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid (PubChem CID 126961215) has the molecular formula C6H4Cl2O4 and a molecular weight of 211.00 g/mol. Its IUPAC name is 2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid.

Molecular Properties

Compound Name2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid
PubChem CID126961215
Molecular FormulaC6H4Cl2O4
Molecular Weight211.00 g/mol
Exact Mass209.95
IUPAC Name2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid
SMILESO=C1OC(C(Cl)C(=O)O)C=C1Cl
InChIInChI=1S/C6H4Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1,3-4H,(H,9,10)
InChIKeyCQADNSGGFXZZFU-UHFFFAOYSA-N
XLogP0.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.00
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Chloro(5-oxo-2,5-dihydrofuran-2-yl)acetate
CID 74427955
(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid
CID 25244291
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
3,5-Dichloro-2-methylmuconolactone
CID 9543301
(2s)-2-Chloranyl-2-[(2r)-5-Oxidanylidene-2h-Furan-2-Yl]ethanoic Acid
CID 70789258
2-Chloromuconolactone
CID 3018678
5-Chloromuconolactone
CID 44146649
(+)-2-Chloromuconolactone
CID 25201600
(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-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid?
The IUPAC name of 2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid (CID 126961215) is 2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid.
What is the SMILES notation for 2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid?
The canonical SMILES for 2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid is O=C1OC(C(Cl)C(=O)O)C=C1Cl.
What is the InChIKey of 2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid?
The InChIKey is CQADNSGGFXZZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1,3-4H,(H,9,10).
What are the key properties of 2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid?
2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid has a molecular weight of 211.00 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid is sourced from PubChem (CID 126961215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).