2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one

C11H11NO4 — CID 10242609

IUPAC2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one
SMILESCOc1ccc(C2(C)OC(=O)C=[N+]2[O-])cc1
InChIInChI=1S/C11H11NO4/c1-11(12(14)7-10(13)16-11)8-3-5-9(15-2)6-4-8/h3-7H,1-2H3
InChIKeyLJRWGICIPNLIOJ-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.01
Rot. Bonds2

About 2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one

2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one (PubChem CID 10242609) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one
PubChem CID10242609
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one
SMILESCOc1ccc(C2(C)OC(=O)C=[N+]2[O-])cc1
InChIInChI=1S/C11H11NO4/c1-11(12(14)7-10(13)16-11)8-3-5-9(15-2)6-4-8/h3-7H,1-2H3
InChIKeyLJRWGICIPNLIOJ-UHFFFAOYSA-N
XLogP1.01
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5,5-bis(4-methoxyphenyl)-4-methyloxolan-2-one
CID 102142146
3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one
CID 139257513
5-[(4-methoxyphenyl)diazenyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 71331861
4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one
CID 59354799
methyl (2R)-2-(4-methoxyphenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate
CID 102364682
5-ethyl-5-(4-methoxyphenyl)-1,3-oxazolidine-2,4-dione
CID 82098506
6-(4-methoxyphenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one
CID 2931438
1-(4-methoxyphenyl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 65000749
3-(4-methoxyphenyl)-3,4-dimethyl-2H-furan
CID 152736283
2-ethyl-2-(4-methoxyphenyl)oxirane
CID 62772995
1-methoxy-4-[1,2,2-tris(4-methoxyphenyl)cyclopropyl]benzene
CID 12846256
1-methoxy-4-(1,3,4-trimethylcyclopent-3-en-1-yl)benzene
CID 10965945

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one?
The IUPAC name of 2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one (CID 10242609) is 2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one?
The canonical SMILES for 2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one is COc1ccc(C2(C)OC(=O)C=[N+]2[O-])cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one?
The InChIKey is LJRWGICIPNLIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-11(12(14)7-10(13)16-11)8-3-5-9(15-2)6-4-8/h3-7H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one?
2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one has a molecular weight of 221.21 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one is sourced from PubChem (CID 10242609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).