ethyl 2-iodo-2-oxoacetate

C4H5IO3 — CID 13205341

IUPACethyl 2-iodo-2-oxoacetate
SMILESCCOC(=O)C(=O)I
InChIInChI=1S/C4H5IO3/c1-2-8-4(7)3(5)6/h2H2,1H3
InChIKeyVSUNUQKUYNVXTG-UHFFFAOYSA-N
MW227.98 g/mol
LogP0.51
Rot. Bonds2

About ethyl 2-iodo-2-oxoacetate

ethyl 2-iodo-2-oxoacetate (PubChem CID 13205341) has the molecular formula C4H5IO3 and a molecular weight of 227.98 g/mol. Its IUPAC name is ethyl 2-iodo-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-iodo-2-oxoacetate
PubChem CID13205341
Molecular FormulaC4H5IO3
Molecular Weight227.98 g/mol
Exact Mass227.93
IUPAC Nameethyl 2-iodo-2-oxoacetate
SMILESCCOC(=O)C(=O)I
InChIInChI=1S/C4H5IO3/c1-2-8-4(7)3(5)6/h2H2,1H3
InChIKeyVSUNUQKUYNVXTG-UHFFFAOYSA-N
XLogP0.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.98
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 159370772
CID 159370772
ethyl 3-bromo-2-iodoprop-2-enoate
CID 71382250
ethyl 2-oxo(213C)propanoate
CID 71309469
diethyl oxalate;ethyl acetate
CID 160900883
potassium 2-ethoxy-2-oxoacetate
CID 23678856
CID 159689459
CID 159689459
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
1-O-ethyl 2-O-propyl oxalate
CID 6420312
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956
ethyl 2-methylprop-2-enoate
CID 130475774
azanium 2-ethoxy-2-oxoacetate
CID 141289359

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-2-oxoacetate?
The IUPAC name of ethyl 2-iodo-2-oxoacetate (CID 13205341) is ethyl 2-iodo-2-oxoacetate.
What is the SMILES notation for ethyl 2-iodo-2-oxoacetate?
The canonical SMILES for ethyl 2-iodo-2-oxoacetate is CCOC(=O)C(=O)I.
What is the InChIKey of ethyl 2-iodo-2-oxoacetate?
The InChIKey is VSUNUQKUYNVXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5IO3/c1-2-8-4(7)3(5)6/h2H2,1H3.
What are the key properties of ethyl 2-iodo-2-oxoacetate?
ethyl 2-iodo-2-oxoacetate has a molecular weight of 227.98 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodo-2-oxoacetate is sourced from PubChem (CID 13205341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).