2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone

C14H14NO2+ — CID 5137291

IUPAC2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
SMILESCOc1cccc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C14H14NO2/c1-17-14-9-5-6-10-15(14)11-13(16)12-7-3-2-4-8-12/h2-10H,11H2,1H3/q+1
InChIKeyZCGBIFRQTAEMEL-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.87
Rot. Bonds4

About 2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone

2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone (PubChem CID 5137291) has the molecular formula C14H14NO2+ and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
PubChem CID5137291
Molecular FormulaC14H14NO2+
Molecular Weight228.27 g/mol
Exact Mass228.10
IUPAC Name2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
SMILESCOc1cccc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C14H14NO2/c1-17-14-9-5-6-10-15(14)11-13(16)12-7-3-2-4-8-12/h2-10H,11H2,1H3/q+1
InChIKeyZCGBIFRQTAEMEL-UHFFFAOYSA-N
XLogP1.87
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.87
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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Related Compounds

2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
2-(2-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
1-phenyl-2-(2-propylpyridin-1-ium-1-yl)ethanone
CID 3259639
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287
1-phenacylpyridin-1-ium-2-carboxamide
CID 26612065
2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731698
1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone
CID 13412718
2-[2-(4-hydroxyphenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731334
2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide
CID 12747341
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone
CID 139735922

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone?
The IUPAC name of 2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone (CID 5137291) is 2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone is COc1cccc[n+]1CC(=O)c1ccccc1.
What is the InChIKey of 2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone?
The InChIKey is ZCGBIFRQTAEMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14NO2/c1-17-14-9-5-6-10-15(14)11-13(16)12-7-3-2-4-8-12/h2-10H,11H2,1H3/q+1.
What are the key properties of 2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone?
2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone has a molecular weight of 228.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone is sourced from PubChem (CID 5137291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).