chloro 3-chloro-3-oxopropanoate

C3H2Cl2O3 — CID 141429738

IUPACchloro 3-chloro-3-oxopropanoate
SMILESO=C(Cl)CC(=O)OCl
InChIInChI=1S/C3H2Cl2O3/c4-2(6)1-3(7)8-5/h1H2
InChIKeySYYNWXQFXGZHEW-UHFFFAOYSA-N
MW156.95 g/mol
LogP0.84
Rot. Bonds2

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 Namechloro 3-chloro-3-oxopropanoate
PubChem CID141429738
Molecular FormulaC3H2Cl2O3
Molecular Weight156.95 g/mol
Exact Mass155.94
IUPAC Namechloro 3-chloro-3-oxopropanoate
SMILESO=C(Cl)CC(=O)OCl
InChIInChI=1S/C3H2Cl2O3/c4-2(6)1-3(7)8-5/h1H2
InChIKeySYYNWXQFXGZHEW-UHFFFAOYSA-N
XLogP0.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.95
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chlorooxy-2,4-dioxobutanoic acid
CID 174309447
3-oxopentanedioyl dichloride
CID 134894189
bis(2-chlorooxy-2-oxoethyl) oxalate
CID 174369244
chloro butanoate;silver
CID 175006777
dicarbonochloridoyl propanedioate
CID 175494623
potassium 3-chloro-3-oxopropanoate
CID 87888612
chloro pent-3-enoate
CID 174877154
4-O-chloro 1-O-formyl butanedioate
CID 57452790
3,5-dioxohexanoyl chloride
CID 130027067
trimethyl 2-chloroethene-1,1,2-tricarboxylate
CID 10799846
4-chloro-4-hydroxy-3-oxobutanoyl chloride
CID 56615490
sodium;chloro 2-(2-chloroacetyl)oxyacetate;hydride
CID 174663738

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).