4-methyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium

C5H9NO2 — CID 54188308

IUPAC4-methyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium
SMILESC[N+]1([O-])C=COCC1
InChIInChI=1S/C5H9NO2/c1-6(7)2-4-8-5-3-6/h2,4H,3,5H2,1H3
InChIKeyPGRVAZURRPGNOU-UHFFFAOYSA-N
MW115.13 g/mol
LogP0.43
Rot. Bonds

About 4-methyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium

4-methyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium (PubChem CID 54188308) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is 4-methyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium.

Molecular Properties

Compound Name4-methyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium
PubChem CID54188308
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name4-methyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium
SMILESC[N+]1([O-])C=COCC1
InChIInChI=1S/C5H9NO2/c1-6(7)2-4-8-5-3-6/h2,4H,3,5H2,1H3
InChIKeyPGRVAZURRPGNOU-UHFFFAOYSA-N
XLogP0.43
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium?
The IUPAC name of 4-methyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium (CID 54188308) is 4-methyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium.
What is the SMILES notation for 4-methyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium?
The canonical SMILES for 4-methyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium is C[N+]1([O-])C=COCC1.
What is the InChIKey of 4-methyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium?
The InChIKey is PGRVAZURRPGNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-6(7)2-4-8-5-3-6/h2,4H,3,5H2,1H3.
What are the key properties of 4-methyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium?
4-methyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium has a molecular weight of 115.13 g/mol, XLogP of 0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium is sourced from PubChem (CID 54188308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).