1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide

C15H15BrN2O3 — CID 23007433

IUPAC1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
SMILESCOc1ccc(C(=O)C[n+]2cccc(C(N)=O)c2)cc1.[Br-]
InChIInChI=1S/C15H14N2O3.BrH/c1-20-13-6-4-11(5-7-13)14(18)10-17-8-2-3-12(9-17)15(16)19;/h2-9H,10H2,1H3,(H-,16,19);1H
InChIKeyAIYABLDAPFALMF-UHFFFAOYSA-N
MW351.20 g/mol
LogP-2.03
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide

1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide (PubChem CID 23007433) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
PubChem CID23007433
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
SMILESCOc1ccc(C(=O)C[n+]2cccc(C(N)=O)c2)cc1.[Br-]
InChIInChI=1S/C15H14N2O3.BrH/c1-20-13-6-4-11(5-7-13)14(18)10-17-8-2-3-12(9-17)15(16)19;/h2-9H,10H2,1H3,(H-,16,19);1H
InChIKeyAIYABLDAPFALMF-UHFFFAOYSA-N
XLogP-2.03
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 23007438
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide
CID 7529007
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
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
1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
CID 2858941
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 3694919
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide (CID 23007433) is 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide is COc1ccc(C(=O)C[n+]2cccc(C(N)=O)c2)cc1.[Br-].
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide?
The InChIKey is AIYABLDAPFALMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3.BrH/c1-20-13-6-4-11(5-7-13)14(18)10-17-8-2-3-12(9-17)15(16)19;/h2-9H,10H2,1H3,(H-,16,19);1H.
What are the key properties of 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide?
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide has a molecular weight of 351.20 g/mol, XLogP of -2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide is sourced from PubChem (CID 23007433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).