ethyl 3-chloro-2,3-dioxopropanoate

C5H5ClO4 — CID 15149748

IUPACethyl 3-chloro-2,3-dioxopropanoate
SMILESCCOC(=O)C(=O)C(=O)Cl
InChIInChI=1S/C5H5ClO4/c1-2-10-5(9)3(7)4(6)8/h2H2,1H3
InChIKeyCKWFDQCBNZXUKO-UHFFFAOYSA-N
MW164.54 g/mol
LogP-0.12
Rot. Bonds3

About ethyl 3-chloro-2,3-dioxopropanoate

ethyl 3-chloro-2,3-dioxopropanoate (PubChem CID 15149748) has the molecular formula C5H5ClO4 and a molecular weight of 164.54 g/mol. Its IUPAC name is ethyl 3-chloro-2,3-dioxopropanoate.

Molecular Properties

Compound Nameethyl 3-chloro-2,3-dioxopropanoate
PubChem CID15149748
Molecular FormulaC5H5ClO4
Molecular Weight164.54 g/mol
Exact Mass163.99
IUPAC Nameethyl 3-chloro-2,3-dioxopropanoate
SMILESCCOC(=O)C(=O)C(=O)Cl
InChIInChI=1S/C5H5ClO4/c1-2-10-5(9)3(7)4(6)8/h2H2,1H3
InChIKeyCKWFDQCBNZXUKO-UHFFFAOYSA-N
XLogP-0.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.54
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2,3-dioxopropanoate?
The IUPAC name of ethyl 3-chloro-2,3-dioxopropanoate (CID 15149748) is ethyl 3-chloro-2,3-dioxopropanoate.
What is the SMILES notation for ethyl 3-chloro-2,3-dioxopropanoate?
The canonical SMILES for ethyl 3-chloro-2,3-dioxopropanoate is CCOC(=O)C(=O)C(=O)Cl.
What is the InChIKey of ethyl 3-chloro-2,3-dioxopropanoate?
The InChIKey is CKWFDQCBNZXUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClO4/c1-2-10-5(9)3(7)4(6)8/h2H2,1H3.
What are the key properties of ethyl 3-chloro-2,3-dioxopropanoate?
ethyl 3-chloro-2,3-dioxopropanoate has a molecular weight of 164.54 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2,3-dioxopropanoate is sourced from PubChem (CID 15149748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).