4H-trioxine;hydrate

C3H6O4 — CID 87308256

IUPAC4H-trioxine;hydrate
SMILESC1=COOOC1.O
InChIInChI=1S/C3H4O3.H2O/c1-2-4-6-5-3-1;/h1-2H,3H2;1H2
InChIKeyGDNFFBPWEOSDGJ-UHFFFAOYSA-N
MW106.08 g/mol
LogP-0.43
Rot. Bonds

About 4H-trioxine;hydrate

4H-trioxine;hydrate (PubChem CID 87308256) has the molecular formula C3H6O4 and a molecular weight of 106.08 g/mol. Its IUPAC name is 4H-trioxine;hydrate.

Molecular Properties

Compound Name4H-trioxine;hydrate
PubChem CID87308256
Molecular FormulaC3H6O4
Molecular Weight106.08 g/mol
Exact Mass106.03
IUPAC Name4H-trioxine;hydrate
SMILESC1=COOOC1.O
InChIInChI=1S/C3H4O3.H2O/c1-2-4-6-5-3-1;/h1-2H,3H2;1H2
InChIKeyGDNFFBPWEOSDGJ-UHFFFAOYSA-N
XLogP-0.43
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.08
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4H-trioxine;hydrate?
The IUPAC name of 4H-trioxine;hydrate (CID 87308256) is 4H-trioxine;hydrate.
What is the SMILES notation for 4H-trioxine;hydrate?
The canonical SMILES for 4H-trioxine;hydrate is C1=COOOC1.O.
What is the InChIKey of 4H-trioxine;hydrate?
The InChIKey is GDNFFBPWEOSDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3.H2O/c1-2-4-6-5-3-1;/h1-2H,3H2;1H2.
What are the key properties of 4H-trioxine;hydrate?
4H-trioxine;hydrate has a molecular weight of 106.08 g/mol, XLogP of -0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-trioxine;hydrate is sourced from PubChem (CID 87308256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).