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

C15H16BrNO2 — CID 12005535

IUPAC1-(4-methoxyphenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cccc(C)c2)cc1.[Br-]
InChIInChI=1S/C15H16NO2.BrH/c1-12-4-3-9-16(10-12)11-15(17)13-5-7-14(18-2)8-6-13;/h3-10H,11H2,1-2H3;1H/q+1;/p-1
InChIKeyOIOOCRMYTOVHKV-UHFFFAOYSA-M
MW322.20 g/mol
LogP-0.82
Rot. Bonds4

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

1-(4-methoxyphenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone bromide (PubChem CID 12005535) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone bromide
PubChem CID12005535
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name1-(4-methoxyphenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cccc(C)c2)cc1.[Br-]
InChIInChI=1S/C15H16NO2.BrH/c1-12-4-3-9-16(10-12)11-15(17)13-5-7-14(18-2)8-6-13;/h3-10H,11H2,1-2H3;1H/q+1;/p-1
InChIKeyOIOOCRMYTOVHKV-UHFFFAOYSA-M
XLogP-0.82
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 5-0.82
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-methoxyphenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone bromide (CID 12005535) is 1-(4-methoxyphenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone bromide is COc1ccc(C(=O)C[n+]2cccc(C)c2)cc1.[Br-].
What is the InChIKey of 1-(4-methoxyphenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone bromide?
The InChIKey is OIOOCRMYTOVHKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16NO2.BrH/c1-12-4-3-9-16(10-12)11-15(17)13-5-7-14(18-2)8-6-13;/h3-10H,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone bromide?
1-(4-methoxyphenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone bromide has a molecular weight of 322.20 g/mol, XLogP of -0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 12005535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).