2-(iodomethylperoxy)-2-oxoacetic acid

C3H3IO5 — CID 159683751

IUPAC2-(iodomethylperoxy)-2-oxoacetic acid
SMILESO=C(O)C(=O)OOCI
InChIInChI=1S/C3H3IO5/c4-1-8-9-3(7)2(5)6/h1H2,(H,5,6)
InChIKeyGDGHUAFMKKFOKG-UHFFFAOYSA-N
MW245.96 g/mol
LogP-0.06
Rot. Bonds2

About 2-(iodomethylperoxy)-2-oxoacetic acid

2-(iodomethylperoxy)-2-oxoacetic acid (PubChem CID 159683751) has the molecular formula C3H3IO5 and a molecular weight of 245.96 g/mol. Its IUPAC name is 2-(iodomethylperoxy)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(iodomethylperoxy)-2-oxoacetic acid
PubChem CID159683751
Molecular FormulaC3H3IO5
Molecular Weight245.96 g/mol
Exact Mass245.90
IUPAC Name2-(iodomethylperoxy)-2-oxoacetic acid
SMILESO=C(O)C(=O)OOCI
InChIInChI=1S/C3H3IO5/c4-1-8-9-3(7)2(5)6/h1H2,(H,5,6)
InChIKeyGDGHUAFMKKFOKG-UHFFFAOYSA-N
XLogP-0.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.96
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(iodomethylperoxy)-2-oxoacetic acid?
The IUPAC name of 2-(iodomethylperoxy)-2-oxoacetic acid (CID 159683751) is 2-(iodomethylperoxy)-2-oxoacetic acid.
What is the SMILES notation for 2-(iodomethylperoxy)-2-oxoacetic acid?
The canonical SMILES for 2-(iodomethylperoxy)-2-oxoacetic acid is O=C(O)C(=O)OOCI.
What is the InChIKey of 2-(iodomethylperoxy)-2-oxoacetic acid?
The InChIKey is GDGHUAFMKKFOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3IO5/c4-1-8-9-3(7)2(5)6/h1H2,(H,5,6).
What are the key properties of 2-(iodomethylperoxy)-2-oxoacetic acid?
2-(iodomethylperoxy)-2-oxoacetic acid has a molecular weight of 245.96 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethylperoxy)-2-oxoacetic acid is sourced from PubChem (CID 159683751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).