3H-dioxazolo[4,5-b]pyridine

C5H4N2O2 — CID 141204226

IUPAC3H-dioxazolo[4,5-b]pyridine
SMILESc1cnc2c(c1)OON2
InChIInChI=1S/C5H4N2O2/c1-2-4-5(6-3-1)7-9-8-4/h1-3H,(H,6,7)
InChIKeyOWWPTBKNQYFWHG-UHFFFAOYSA-N
MW124.10 g/mol
LogP0.73
Rot. Bonds

About 3H-dioxazolo[4,5-b]pyridine

3H-dioxazolo[4,5-b]pyridine (PubChem CID 141204226) has the molecular formula C5H4N2O2 and a molecular weight of 124.10 g/mol. Its IUPAC name is 3H-dioxazolo[4,5-b]pyridine.

Molecular Properties

Compound Name3H-dioxazolo[4,5-b]pyridine
PubChem CID141204226
Molecular FormulaC5H4N2O2
Molecular Weight124.10 g/mol
Exact Mass124.03
IUPAC Name3H-dioxazolo[4,5-b]pyridine
SMILESc1cnc2c(c1)OON2
InChIInChI=1S/C5H4N2O2/c1-2-4-5(6-3-1)7-9-8-4/h1-3H,(H,6,7)
InChIKeyOWWPTBKNQYFWHG-UHFFFAOYSA-N
XLogP0.73
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.10
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3H-dioxazolo[4,5-b]pyridine 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-dioxazolo[4,5-b]pyridine?
The IUPAC name of 3H-dioxazolo[4,5-b]pyridine (CID 141204226) is 3H-dioxazolo[4,5-b]pyridine.
What is the SMILES notation for 3H-dioxazolo[4,5-b]pyridine?
The canonical SMILES for 3H-dioxazolo[4,5-b]pyridine is c1cnc2c(c1)OON2.
What is the InChIKey of 3H-dioxazolo[4,5-b]pyridine?
The InChIKey is OWWPTBKNQYFWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2/c1-2-4-5(6-3-1)7-9-8-4/h1-3H,(H,6,7).
What are the key properties of 3H-dioxazolo[4,5-b]pyridine?
3H-dioxazolo[4,5-b]pyridine has a molecular weight of 124.10 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-dioxazolo[4,5-b]pyridine is sourced from PubChem (CID 141204226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).