Chloro 3-chloro-3-oxopropanoate

C₃H₂Cl₂O₃ — CID 141429738

About Chloro 3-chloro-3-oxopropanoate

Chloro 3-chloro-3-oxopropanoate (PubChem CID 141429738) has the molecular formula C₃H₂Cl₂O₃ and a molecular weight of 156.95 g/mol. Its IUPAC name is chloro 3-chloro-3-oxopropanoate.

Molecular Properties

• Compound Name: Chloro 3-chloro-3-oxopropanoate
• PubChem CID: 141429738
• Molecular Formula: C₃H₂Cl₂O₃
• Molecular Weight: 156.95 g/mol
• Exact Mass: 155.94
• IUPAC Name: chloro 3-chloro-3-oxopropanoate
• SMILES: O=C(Cl)CC(=O)OCl
• InChI: InChI=1S/C3H2Cl2O3/c4-2(6)1-3(7)8-5/h1H2
• InChIKey: SYYNWXQFXGZHEW-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 8
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	156.95
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Chloro 3-chloro-3-oxopropanoate?

The IUPAC name of Chloro 3-chloro-3-oxopropanoate (CID 141429738) is chloro 3-chloro-3-oxopropanoate.

What is the SMILES notation for Chloro 3-chloro-3-oxopropanoate?

The canonical SMILES for Chloro 3-chloro-3-oxopropanoate is O=C(Cl)CC(=O)OCl.

What is the InChIKey of Chloro 3-chloro-3-oxopropanoate?

The InChIKey is SYYNWXQFXGZHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2Cl2O3/c4-2(6)1-3(7)8-5/h1H2.

What are the key properties of Chloro 3-chloro-3-oxopropanoate?

Chloro 3-chloro-3-oxopropanoate has a molecular weight of 156.95 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Chloro 3-chloro-3-oxopropanoate is sourced from PubChem (CID 141429738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141429738 — identifiers, structure, computed properties (public domain)

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