2-(dioxiran-3-yl)-2-oxoacetic acid

C3H2O5 — CID 91134451

IUPAC2-(dioxiran-3-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)C1OO1
InChIInChI=1S/C3H2O5/c4-1(2(5)6)3-7-8-3/h3H,(H,5,6)
InChIKeyBPCSPAPFKNWIMN-UHFFFAOYSA-N
MW118.04 g/mol
LogP-1.07
Rot. Bonds2

About 2-(dioxiran-3-yl)-2-oxoacetic acid

2-(dioxiran-3-yl)-2-oxoacetic acid (PubChem CID 91134451) has the molecular formula C3H2O5 and a molecular weight of 118.04 g/mol. Its IUPAC name is 2-(dioxiran-3-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(dioxiran-3-yl)-2-oxoacetic acid
PubChem CID91134451
Molecular FormulaC3H2O5
Molecular Weight118.04 g/mol
Exact Mass117.99
IUPAC Name2-(dioxiran-3-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)C1OO1
InChIInChI=1S/C3H2O5/c4-1(2(5)6)3-7-8-3/h3H,(H,5,6)
InChIKeyBPCSPAPFKNWIMN-UHFFFAOYSA-N
XLogP-1.07
TPSA79.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.04
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dioxiran-3-yl)-2-oxoacetic acid?
The IUPAC name of 2-(dioxiran-3-yl)-2-oxoacetic acid (CID 91134451) is 2-(dioxiran-3-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(dioxiran-3-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(dioxiran-3-yl)-2-oxoacetic acid is O=C(O)C(=O)C1OO1.
What is the InChIKey of 2-(dioxiran-3-yl)-2-oxoacetic acid?
The InChIKey is BPCSPAPFKNWIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2O5/c4-1(2(5)6)3-7-8-3/h3H,(H,5,6).
What are the key properties of 2-(dioxiran-3-yl)-2-oxoacetic acid?
2-(dioxiran-3-yl)-2-oxoacetic acid has a molecular weight of 118.04 g/mol, XLogP of -1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dioxiran-3-yl)-2-oxoacetic acid is sourced from PubChem (CID 91134451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).