ethyl 3-bromo-3-oxopropanoate

C5H7BrO3 — CID 19802399

IUPACethyl 3-bromo-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Br
InChIInChI=1S/C5H7BrO3/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3
InChIKeyZDKZSPYOFQFYPZ-UHFFFAOYSA-N
MW195.01 g/mol
LogP0.86
Rot. Bonds3

About ethyl 3-bromo-3-oxopropanoate

ethyl 3-bromo-3-oxopropanoate (PubChem CID 19802399) has the molecular formula C5H7BrO3 and a molecular weight of 195.01 g/mol. Its IUPAC name is ethyl 3-bromo-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-bromo-3-oxopropanoate
PubChem CID19802399
Molecular FormulaC5H7BrO3
Molecular Weight195.01 g/mol
Exact Mass193.96
IUPAC Nameethyl 3-bromo-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Br
InChIInChI=1S/C5H7BrO3/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3
InChIKeyZDKZSPYOFQFYPZ-UHFFFAOYSA-N
XLogP0.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.01
LogP ≤ 50.86
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

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butane;diethyl propanedioate
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diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
Tris(ethylacetoacetato)aluminium
CID 6333145
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-3-oxopropanoate?
The IUPAC name of ethyl 3-bromo-3-oxopropanoate (CID 19802399) is ethyl 3-bromo-3-oxopropanoate.
What is the SMILES notation for ethyl 3-bromo-3-oxopropanoate?
The canonical SMILES for ethyl 3-bromo-3-oxopropanoate is CCOC(=O)CC(=O)Br.
What is the InChIKey of ethyl 3-bromo-3-oxopropanoate?
The InChIKey is ZDKZSPYOFQFYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO3/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3.
What are the key properties of ethyl 3-bromo-3-oxopropanoate?
ethyl 3-bromo-3-oxopropanoate has a molecular weight of 195.01 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-3-oxopropanoate is sourced from PubChem (CID 19802399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).