[2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate

C14H10BrNO4 — CID 7803211

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESO=C(COC(=O)c1cccc[n+]1[O-])c1ccc(Br)cc1
InChIInChI=1S/C14H10BrNO4/c15-11-6-4-10(5-7-11)13(17)9-20-14(18)12-3-1-2-8-16(12)19/h1-8H,9H2
InChIKeyBCUBFGYYJYBFGV-UHFFFAOYSA-N
MW336.14 g/mol
LogP2.12
Rot. Bonds4

About [2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7803211) has the molecular formula C14H10BrNO4 and a molecular weight of 336.14 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7803211
Molecular FormulaC14H10BrNO4
Molecular Weight336.14 g/mol
Exact Mass334.98
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESO=C(COC(=O)c1cccc[n+]1[O-])c1ccc(Br)cc1
InChIInChI=1S/C14H10BrNO4/c15-11-6-4-10(5-7-11)13(17)9-20-14(18)12-3-1-2-8-16(12)19/h1-8H,9H2
InChIKeyBCUBFGYYJYBFGV-UHFFFAOYSA-N
XLogP2.12
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774413
[2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803201
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
CID 2728564
[2-(4-bromophenyl)-2-oxoethyl] 3-fluorobenzoate
CID 19132570
[2-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8567125
bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
CID 3112620
phenacyl 4-[(4-bromobenzoyl)amino]benzoate
CID 2265866
[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 18276849
[2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate
CID 7701050
[2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803250
[2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7489791

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7803211) is [2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is O=C(COC(=O)c1cccc[n+]1[O-])c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is BCUBFGYYJYBFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4/c15-11-6-4-10(5-7-11)13(17)9-20-14(18)12-3-1-2-8-16(12)19/h1-8H,9H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 336.14 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7803211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).