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

C14H12BrClN2O2 — CID 23007432

IUPAC1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
SMILESNC(=O)c1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1.[Br-]
InChIInChI=1S/C14H11ClN2O2.BrH/c15-12-5-3-10(4-6-12)13(18)9-17-7-1-2-11(8-17)14(16)19;/h1-8H,9H2,(H-,16,19);1H
InChIKeyYJFUYZOIRCXEMS-UHFFFAOYSA-N
MW355.62 g/mol
LogP-1.39
Rot. Bonds4

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

1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide (PubChem CID 23007432) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
PubChem CID23007432
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC Name1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
SMILESNC(=O)c1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1.[Br-]
InChIInChI=1S/C14H11ClN2O2.BrH/c15-12-5-3-10(4-6-12)13(18)9-17-7-1-2-11(8-17)14(16)19;/h1-8H,9H2,(H-,16,19);1H
InChIKeyYJFUYZOIRCXEMS-UHFFFAOYSA-N
XLogP-1.39
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide
CID 2848086
1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831503
2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide
CID 126959206
1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
CID 2858941
1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755
1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide
CID 71354489
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
CID 44788768

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide (CID 23007432) is 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide is NC(=O)c1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1.[Br-].
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide?
The InChIKey is YJFUYZOIRCXEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2.BrH/c15-12-5-3-10(4-6-12)13(18)9-17-7-1-2-11(8-17)14(16)19;/h1-8H,9H2,(H-,16,19);1H.
What are the key properties of 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide?
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide has a molecular weight of 355.62 g/mol, XLogP of -1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide is sourced from PubChem (CID 23007432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).