2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone

C16H16NO3+ — CID 5043877

IUPAC2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)C[n+]2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C16H16NO3/c1-12(18)13-6-8-17(9-7-13)11-16(19)14-4-3-5-15(10-14)20-2/h3-10H,11H2,1-2H3/q+1
InChIKeyQJKGBRNHUAGYMD-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.07
Rot. Bonds5

About 2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone

2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone (PubChem CID 5043877) has the molecular formula C16H16NO3+ and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone
PubChem CID5043877
Molecular FormulaC16H16NO3+
Molecular Weight270.31 g/mol
Exact Mass270.11
IUPAC Name2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)C[n+]2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C16H16NO3/c1-12(18)13-6-8-17(9-7-13)11-16(19)14-4-3-5-15(10-14)20-2/h3-10H,11H2,1-2H3/q+1
InChIKeyQJKGBRNHUAGYMD-UHFFFAOYSA-N
XLogP2.07
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.07
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-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide
CID 44723893
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731716
1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 44722505
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 126958708
1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone
CID 4055351
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
CID 4207979
1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 87987175
1-(3-methoxyphenyl)-2-phenylselanylethanone
CID 168868534
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 23007438

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone?
The IUPAC name of 2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone (CID 5043877) is 2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone?
The canonical SMILES for 2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone is COc1cccc(C(=O)C[n+]2ccc(C(C)=O)cc2)c1.
What is the InChIKey of 2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone?
The InChIKey is QJKGBRNHUAGYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO3/c1-12(18)13-6-8-17(9-7-13)11-16(19)14-4-3-5-15(10-14)20-2/h3-10H,11H2,1-2H3/q+1.
What are the key properties of 2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone?
2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone has a molecular weight of 270.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 5043877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).