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

C16H16BrNO3 — CID 23007438

IUPAC2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cccc(C(C)=O)c2)cc1.[Br-]
InChIInChI=1S/C16H16NO3.BrH/c1-12(18)14-4-3-9-17(10-14)11-16(19)13-5-7-15(20-2)8-6-13;/h3-10H,11H2,1-2H3;1H/q+1;/p-1
InChIKeyMEYYNMOREAKEJN-UHFFFAOYSA-M
MW350.21 g/mol
LogP-0.93
Rot. Bonds5

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

2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide (PubChem CID 23007438) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
PubChem CID23007438
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cccc(C(C)=O)c2)cc1.[Br-]
InChIInChI=1S/C16H16NO3.BrH/c1-12(18)14-4-3-9-17(10-14)11-16(19)13-5-7-15(20-2)8-6-13;/h3-10H,11H2,1-2H3;1H/q+1;/p-1
InChIKeyMEYYNMOREAKEJN-UHFFFAOYSA-M
XLogP-0.93
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 5-0.93
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-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007433
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 3694919
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide
CID 126958713
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
CID 126958715
2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide
CID 23007435
2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide
CID 163329761
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 126958708
ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide
CID 13320806
2-(3-acetylpyridin-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8831164
1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide
CID 56951921
2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone
CID 5043877

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide?
The IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide (CID 23007438) is 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide.
What is the SMILES notation for 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide?
The canonical SMILES for 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide is COc1ccc(C(=O)C[n+]2cccc(C(C)=O)c2)cc1.[Br-].
What is the InChIKey of 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide?
The InChIKey is MEYYNMOREAKEJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16NO3.BrH/c1-12(18)14-4-3-9-17(10-14)11-16(19)13-5-7-15(20-2)8-6-13;/h3-10H,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide?
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide has a molecular weight of 350.21 g/mol, XLogP of -0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 23007438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).