1,4-oxazin-4-ium 4-oxide

C4H4NO2+ — CID 22122647

IUPAC1,4-oxazin-4-ium 4-oxide
SMILESO=[n+]1ccocc1
InChIInChI=1S/C4H4NO2/c6-5-1-3-7-4-2-5/h1-4H/q+1
InChIKeyFFABETWOJNMNBN-UHFFFAOYSA-N
MW98.08 g/mol
LogP0.19
Rot. Bonds

About 1,4-oxazin-4-ium 4-oxide

1,4-oxazin-4-ium 4-oxide (PubChem CID 22122647) has the molecular formula C4H4NO2+ and a molecular weight of 98.08 g/mol. Its IUPAC name is 1,4-oxazin-4-ium 4-oxide.

Molecular Properties

Compound Name1,4-oxazin-4-ium 4-oxide
PubChem CID22122647
Molecular FormulaC4H4NO2+
Molecular Weight98.08 g/mol
Exact Mass98.02
IUPAC Name1,4-oxazin-4-ium 4-oxide
SMILESO=[n+]1ccocc1
InChIInChI=1S/C4H4NO2/c6-5-1-3-7-4-2-5/h1-4H/q+1
InChIKeyFFABETWOJNMNBN-UHFFFAOYSA-N
XLogP0.19
TPSA36.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.08
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-oxazin-4-ium 4-oxide?
The IUPAC name of 1,4-oxazin-4-ium 4-oxide (CID 22122647) is 1,4-oxazin-4-ium 4-oxide.
What is the SMILES notation for 1,4-oxazin-4-ium 4-oxide?
The canonical SMILES for 1,4-oxazin-4-ium 4-oxide is O=[n+]1ccocc1.
What is the InChIKey of 1,4-oxazin-4-ium 4-oxide?
The InChIKey is FFABETWOJNMNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4NO2/c6-5-1-3-7-4-2-5/h1-4H/q+1.
What are the key properties of 1,4-oxazin-4-ium 4-oxide?
1,4-oxazin-4-ium 4-oxide has a molecular weight of 98.08 g/mol, XLogP of 0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxazin-4-ium 4-oxide is sourced from PubChem (CID 22122647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).