3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one

C11H11NO3 — CID 15372192

IUPAC3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one
SMILESCC1COC(=O)C(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C11H11NO3/c1-8-7-15-11(13)10(12(8)14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyZPUWOGTXXJPUNY-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.93
Rot. Bonds1

About 3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one

3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one (PubChem CID 15372192) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one.

Molecular Properties

Compound Name3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one
PubChem CID15372192
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one
SMILESCC1COC(=O)C(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C11H11NO3/c1-8-7-15-11(13)10(12(8)14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyZPUWOGTXXJPUNY-UHFFFAOYSA-N
XLogP0.93
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;2-methyloxirane
CID 87315109
3-methyl-4-phenyl-2,3-dihydropyran-6-one
CID 101419577
(3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one
CID 134855366
azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 172781607
3,5-diphenyl-2,3-dihydro-1,4-oxazin-6-one
CID 15206016
(2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one
CID 10044656
(2R,3S)-2,4-dihydroxy-1-oxido-3,6-diphenyl-2,3-dihydropyrazin-1-ium-5-one
CID 134874656
N-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide
CID 66645905
(6S,6aR)-6-methyl-3-phenyl-6,6a-dihydro-4H-furo[3,4-b]furan-2-one
CID 102588532
(4S)-4-phenyloxolane-2,3-dione
CID 129383036
2-methyl-5-phenyl-3-(2-phenylpropan-2-yl)-2H-1,3-oxazin-4-one
CID 140989846
(3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium
CID 134845912

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one?
The IUPAC name of 3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one (CID 15372192) is 3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one.
What is the SMILES notation for 3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one?
The canonical SMILES for 3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one is CC1COC(=O)C(c2ccccc2)=[N+]1[O-].
What is the InChIKey of 3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one?
The InChIKey is ZPUWOGTXXJPUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-8-7-15-11(13)10(12(8)14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one?
3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one has a molecular weight of 205.21 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one is sourced from PubChem (CID 15372192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).