3H-dioxole

C3H4O2 — CID 21189139

IUPAC3H-dioxole
SMILESC1=COOC1
InChIInChI=1S/C3H4O2/c1-2-4-5-3-1/h1-2H,3H2
InChIKeyXKTYXVDYIKIYJP-UHFFFAOYSA-N
MW72.06 g/mol
LogP0.46
Rot. Bonds

About 3H-dioxole

3H-dioxole (PubChem CID 21189139) has the molecular formula C3H4O2 and a molecular weight of 72.06 g/mol. Its IUPAC name is 3H-dioxole.

Molecular Properties

Compound Name3H-dioxole
PubChem CID21189139
Molecular FormulaC3H4O2
Molecular Weight72.06 g/mol
Exact Mass72.02
IUPAC Name3H-dioxole
SMILESC1=COOC1
InChIInChI=1S/C3H4O2/c1-2-4-5-3-1/h1-2H,3H2
InChIKeyXKTYXVDYIKIYJP-UHFFFAOYSA-N
XLogP0.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50072.06
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3H-dioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3H-dioxole?
The IUPAC name of 3H-dioxole (CID 21189139) is 3H-dioxole.
What is the SMILES notation for 3H-dioxole?
The canonical SMILES for 3H-dioxole is C1=COOC1.
What is the InChIKey of 3H-dioxole?
The InChIKey is XKTYXVDYIKIYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2/c1-2-4-5-3-1/h1-2H,3H2.
What are the key properties of 3H-dioxole?
3H-dioxole has a molecular weight of 72.06 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-dioxole is sourced from PubChem (CID 21189139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).