ethyl 2,2,2-tribromoacetate

C4H5Br3O2 — CID 521909

IUPACethyl 2,2,2-tribromoacetate
SMILESCCOC(=O)C(Br)(Br)Br
InChIInChI=1S/C4H5Br3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
InChIKeyZZUKBDJWZXVOQG-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.39
Rot. Bonds1

About ethyl 2,2,2-tribromoacetate

ethyl 2,2,2-tribromoacetate (PubChem CID 521909) has the molecular formula C4H5Br3O2 and a molecular weight of 324.79 g/mol. Its IUPAC name is ethyl 2,2,2-tribromoacetate.

Molecular Properties

Compound Nameethyl 2,2,2-tribromoacetate
PubChem CID521909
Molecular FormulaC4H5Br3O2
Molecular Weight324.79 g/mol
Exact Mass321.78
IUPAC Nameethyl 2,2,2-tribromoacetate
SMILESCCOC(=O)C(Br)(Br)Br
InChIInChI=1S/C4H5Br3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
InChIKeyZZUKBDJWZXVOQG-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,2-tribromoacetate?
The IUPAC name of ethyl 2,2,2-tribromoacetate (CID 521909) is ethyl 2,2,2-tribromoacetate.
What is the SMILES notation for ethyl 2,2,2-tribromoacetate?
The canonical SMILES for ethyl 2,2,2-tribromoacetate is CCOC(=O)C(Br)(Br)Br.
What is the InChIKey of ethyl 2,2,2-tribromoacetate?
The InChIKey is ZZUKBDJWZXVOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Br3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3.
What are the key properties of ethyl 2,2,2-tribromoacetate?
ethyl 2,2,2-tribromoacetate has a molecular weight of 324.79 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,2-tribromoacetate is sourced from PubChem (CID 521909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).