4-phenyl-5H-dioxazole

C8H7NO2 — CID 141170538

IUPAC4-phenyl-5H-dioxazole
SMILESc1ccc(C2=NOOC2)cc1
InChIInChI=1S/C8H7NO2/c1-2-4-7(5-3-1)8-6-10-11-9-8/h1-5H,6H2
InChIKeyXCPQFJSJEQTXRD-UHFFFAOYSA-N
MW149.15 g/mol
LogP1.35
Rot. Bonds1

About 4-phenyl-5H-dioxazole

4-phenyl-5H-dioxazole (PubChem CID 141170538) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 4-phenyl-5H-dioxazole.

Molecular Properties

Compound Name4-phenyl-5H-dioxazole
PubChem CID141170538
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name4-phenyl-5H-dioxazole
SMILESc1ccc(C2=NOOC2)cc1
InChIInChI=1S/C8H7NO2/c1-2-4-7(5-3-1)8-6-10-11-9-8/h1-5H,6H2
InChIKeyXCPQFJSJEQTXRD-UHFFFAOYSA-N
XLogP1.35
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 51.35
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 4-phenyl-5H-dioxazole?
The IUPAC name of 4-phenyl-5H-dioxazole (CID 141170538) is 4-phenyl-5H-dioxazole.
What is the SMILES notation for 4-phenyl-5H-dioxazole?
The canonical SMILES for 4-phenyl-5H-dioxazole is c1ccc(C2=NOOC2)cc1.
What is the InChIKey of 4-phenyl-5H-dioxazole?
The InChIKey is XCPQFJSJEQTXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c1-2-4-7(5-3-1)8-6-10-11-9-8/h1-5H,6H2.
What are the key properties of 4-phenyl-5H-dioxazole?
4-phenyl-5H-dioxazole has a molecular weight of 149.15 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5H-dioxazole is sourced from PubChem (CID 141170538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).