1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide

C14H14BrNO2 — CID 11709318

IUPAC1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccccc2)cc1.[Br-]
InChIInChI=1S/C14H14NO2.BrH/c1-17-13-7-5-12(6-8-13)14(16)11-15-9-3-2-4-10-15;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyLGUYCPJMAQARCQ-UHFFFAOYSA-M
MW308.18 g/mol
LogP-1.13
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide

1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide (PubChem CID 11709318) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
PubChem CID11709318
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccccc2)cc1.[Br-]
InChIInChI=1S/C14H14NO2.BrH/c1-17-13-7-5-12(6-8-13)14(16)11-15-9-3-2-4-10-15;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyLGUYCPJMAQARCQ-UHFFFAOYSA-M
XLogP-1.13
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 5-1.13
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-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 126958708
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 23007438
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007433
1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959385
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 137228570
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride
CID 22715291
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287
1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide
CID 87227255
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide?
The IUPAC name of 1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide (CID 11709318) is 1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide is COc1ccc(C(=O)C[n+]2ccccc2)cc1.[Br-].
What is the InChIKey of 1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide?
The InChIKey is LGUYCPJMAQARCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14NO2.BrH/c1-17-13-7-5-12(6-8-13)14(16)11-15-9-3-2-4-10-15;/h2-10H,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide?
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide has a molecular weight of 308.18 g/mol, XLogP of -1.13, 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-pyridin-1-ium-1-ylethanone bromide is sourced from PubChem (CID 11709318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).