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

C7H5Cl2O4- — CID 102515041

IUPAC2-(2,4-dichloro-5-oxofuran-2-yl)propanoate
SMILESCC(C(=O)[O-])C1(Cl)C=C(Cl)C(=O)O1
InChIInChI=1S/C7H6Cl2O4/c1-3(5(10)11)7(9)2-4(8)6(12)13-7/h2-3H,1H3,(H,10,11)/p-1
InChIKeyBPZDQHNUFMZFMW-UHFFFAOYSA-M
MW224.02 g/mol
LogP-0.01
Rot. Bonds2

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

2-(2,4-dichloro-5-oxofuran-2-yl)propanoate (PubChem CID 102515041) has the molecular formula C7H5Cl2O4- and a molecular weight of 224.02 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-oxofuran-2-yl)propanoate.

Molecular Properties

Compound Name2-(2,4-dichloro-5-oxofuran-2-yl)propanoate
PubChem CID102515041
Molecular FormulaC7H5Cl2O4-
Molecular Weight224.02 g/mol
Exact Mass222.96
IUPAC Name2-(2,4-dichloro-5-oxofuran-2-yl)propanoate
SMILESCC(C(=O)[O-])C1(Cl)C=C(Cl)C(=O)O1
InChIInChI=1S/C7H6Cl2O4/c1-3(5(10)11)7(9)2-4(8)6(12)13-7/h2-3H,1H3,(H,10,11)/p-1
InChIKeyBPZDQHNUFMZFMW-UHFFFAOYSA-M
XLogP-0.01
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.02
LogP ≤ 5-0.01
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
2-(2-Chloro-4-methyl-5-oxofuran-2-yl)acetate
CID 102515284
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-4-methyl-muconolactone
CID 25201474
4-Carboxymethyl-2-chloro-4-methylbut-2-en-4-olide
CID 25201475
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-Furanacetic acid, alpha-chloro-2,5-dihydro-2-methyl-5-oxo-, methyl ester
CID 101988044
2-(2,4-Dichloro-5-oxofuran-2-yl)propanoic acid
CID 102515042

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-oxofuran-2-yl)propanoate?
The IUPAC name of 2-(2,4-dichloro-5-oxofuran-2-yl)propanoate (CID 102515041) is 2-(2,4-dichloro-5-oxofuran-2-yl)propanoate.
What is the SMILES notation for 2-(2,4-dichloro-5-oxofuran-2-yl)propanoate?
The canonical SMILES for 2-(2,4-dichloro-5-oxofuran-2-yl)propanoate is CC(C(=O)[O-])C1(Cl)C=C(Cl)C(=O)O1.
What is the InChIKey of 2-(2,4-dichloro-5-oxofuran-2-yl)propanoate?
The InChIKey is BPZDQHNUFMZFMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6Cl2O4/c1-3(5(10)11)7(9)2-4(8)6(12)13-7/h2-3H,1H3,(H,10,11)/p-1.
What are the key properties of 2-(2,4-dichloro-5-oxofuran-2-yl)propanoate?
2-(2,4-dichloro-5-oxofuran-2-yl)propanoate has a molecular weight of 224.02 g/mol, XLogP of -0.01, 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)propanoate is sourced from PubChem (CID 102515041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).