5-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidin-3-ium 3-oxide

C12H16NO4+ — CID 70352068

IUPAC5-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidin-3-ium 3-oxide
SMILESCOc1ccc(C2(C)C[N+](=O)CO2)cc1OC
InChIInChI=1S/C12H16NO4/c1-12(7-13(14)8-17-12)9-4-5-10(15-2)11(6-9)16-3/h4-6H,7-8H2,1-3H3/q+1
InChIKeyDOHXVCYWAAAWFW-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.69
Rot. Bonds3

About 5-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidin-3-ium 3-oxide

5-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidin-3-ium 3-oxide (PubChem CID 70352068) has the molecular formula C12H16NO4+ and a molecular weight of 238.26 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidin-3-ium 3-oxide.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidin-3-ium 3-oxide
PubChem CID70352068
Molecular FormulaC12H16NO4+
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name5-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidin-3-ium 3-oxide
SMILESCOc1ccc(C2(C)C[N+](=O)CO2)cc1OC
InChIInChI=1S/C12H16NO4/c1-12(7-13(14)8-17-12)9-4-5-10(15-2)11(6-9)16-3/h4-6H,7-8H2,1-3H3/q+1
InChIKeyDOHXVCYWAAAWFW-UHFFFAOYSA-N
XLogP1.69
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.69
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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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidin-3-ium 3-oxide?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidin-3-ium 3-oxide (CID 70352068) is 5-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidin-3-ium 3-oxide.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidin-3-ium 3-oxide?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidin-3-ium 3-oxide is COc1ccc(C2(C)C[N+](=O)CO2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidin-3-ium 3-oxide?
The InChIKey is DOHXVCYWAAAWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO4/c1-12(7-13(14)8-17-12)9-4-5-10(15-2)11(6-9)16-3/h4-6H,7-8H2,1-3H3/q+1.
What are the key properties of 5-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidin-3-ium 3-oxide?
5-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidin-3-ium 3-oxide has a molecular weight of 238.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidin-3-ium 3-oxide is sourced from PubChem (CID 70352068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).