1,1,2-trichloroethyl 3-bromo-2-oxopropanoate

C5H4BrCl3O3 — CID 88772297

IUPAC1,1,2-trichloroethyl 3-bromo-2-oxopropanoate
SMILESO=C(CBr)C(=O)OC(Cl)(Cl)CCl
InChIInChI=1S/C5H4BrCl3O3/c6-1-3(10)4(11)12-5(8,9)2-7/h1-2H2
InChIKeyGJHGWHOQJYXUBZ-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.86
Rot. Bonds4

About 1,1,2-trichloroethyl 3-bromo-2-oxopropanoate

1,1,2-trichloroethyl 3-bromo-2-oxopropanoate (PubChem CID 88772297) has the molecular formula C5H4BrCl3O3 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1,1,2-trichloroethyl 3-bromo-2-oxopropanoate.

Molecular Properties

Compound Name1,1,2-trichloroethyl 3-bromo-2-oxopropanoate
PubChem CID88772297
Molecular FormulaC5H4BrCl3O3
Molecular Weight298.35 g/mol
Exact Mass295.84
IUPAC Name1,1,2-trichloroethyl 3-bromo-2-oxopropanoate
SMILESO=C(CBr)C(=O)OC(Cl)(Cl)CCl
InChIInChI=1S/C5H4BrCl3O3/c6-1-3(10)4(11)12-5(8,9)2-7/h1-2H2
InChIKeyGJHGWHOQJYXUBZ-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,1,2-trichloroethyl 2-chloroacetate
CID 87348132
1,1,2-trichloroethyl 2,2-dibromopropanoate
CID 87184410
1,1,2-trichloroethyl N-methylcarbamate
CID 173025511
3-bromo-2-oxopropanoyl chloride
CID 54361054
(2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid
CID 119092788
2-(2-bromoacetyl)oxypropan-2-yl 2-bromoacetate
CID 87991536
2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol
CID 167572644
butyl 3-bromo-2-oxopropanoate
CID 23332070
3-bromo-2-oxo(113C)propanoic acid
CID 71309298
propan-2-one;1,1,1,2-tetrachloroethane
CID 19428789
1,1,1,6,6,6-hexachlorohexane-3,4-dione
CID 139930599
1,2-dichloropropan-2-yl hydrogen carbonate
CID 88841599

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trichloroethyl 3-bromo-2-oxopropanoate?
The IUPAC name of 1,1,2-trichloroethyl 3-bromo-2-oxopropanoate (CID 88772297) is 1,1,2-trichloroethyl 3-bromo-2-oxopropanoate.
What is the SMILES notation for 1,1,2-trichloroethyl 3-bromo-2-oxopropanoate?
The canonical SMILES for 1,1,2-trichloroethyl 3-bromo-2-oxopropanoate is O=C(CBr)C(=O)OC(Cl)(Cl)CCl.
What is the InChIKey of 1,1,2-trichloroethyl 3-bromo-2-oxopropanoate?
The InChIKey is GJHGWHOQJYXUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrCl3O3/c6-1-3(10)4(11)12-5(8,9)2-7/h1-2H2.
What are the key properties of 1,1,2-trichloroethyl 3-bromo-2-oxopropanoate?
1,1,2-trichloroethyl 3-bromo-2-oxopropanoate has a molecular weight of 298.35 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trichloroethyl 3-bromo-2-oxopropanoate is sourced from PubChem (CID 88772297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).