[2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C12H8BrNO4S — CID 8792381

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(OCC(=O)c1ccc(Br)s1)c1cc[n+]([O-])cc1
InChIInChI=1S/C12H8BrNO4S/c13-11-2-1-10(19-11)9(15)7-18-12(16)8-3-5-14(17)6-4-8/h1-6H,7H2
InChIKeyYIAMLAQIJFZRJE-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.18
Rot. Bonds4

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 8792381) has the molecular formula C12H8BrNO4S and a molecular weight of 342.17 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID8792381
Molecular FormulaC12H8BrNO4S
Molecular Weight342.17 g/mol
Exact Mass340.94
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(OCC(=O)c1ccc(Br)s1)c1cc[n+]([O-])cc1
InChIInChI=1S/C12H8BrNO4S/c13-11-2-1-10(19-11)9(15)7-18-12(16)8-3-5-14(17)6-4-8/h1-6H,7H2
InChIKeyYIAMLAQIJFZRJE-UHFFFAOYSA-N
XLogP2.18
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate
CID 2099896
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate
CID 42984824
[2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834012
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990337
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2626007
[2-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792042
2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2659364
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833977
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2640568
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate
CID 2680051
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581711
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 4847369

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 8792381) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is O=C(OCC(=O)c1ccc(Br)s1)c1cc[n+]([O-])cc1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is YIAMLAQIJFZRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO4S/c13-11-2-1-10(19-11)9(15)7-18-12(16)8-3-5-14(17)6-4-8/h1-6H,7H2.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 342.17 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 8792381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).