1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate

C13H11BrN2O4 — CID 10472336

IUPAC1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate
SMILESO=C([O-])c1ccc[n+](CCOC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C13H11BrN2O4/c14-10-6-11(15-7-10)13(19)20-5-4-16-3-1-2-9(8-16)12(17)18/h1-3,6-8H,4-5H2,(H-,15,17,18,19)
InChIKeyZQAAVTIFMIDETK-UHFFFAOYSA-N
MW339.15 g/mol
LogP0.29
Rot. Bonds5

About 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate

1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate (PubChem CID 10472336) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate
PubChem CID10472336
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate
SMILESO=C([O-])c1ccc[n+](CCOC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C13H11BrN2O4/c14-10-6-11(15-7-10)13(19)20-5-4-16-3-1-2-9(8-16)12(17)18/h1-3,6-8H,4-5H2,(H-,15,17,18,19)
InChIKeyZQAAVTIFMIDETK-UHFFFAOYSA-N
XLogP0.29
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate?
The IUPAC name of 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate (CID 10472336) is 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate is O=C([O-])c1ccc[n+](CCOC(=O)c2cc(Br)c[nH]2)c1.
What is the InChIKey of 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate?
The InChIKey is ZQAAVTIFMIDETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c14-10-6-11(15-7-10)13(19)20-5-4-16-3-1-2-9(8-16)12(17)18/h1-3,6-8H,4-5H2,(H-,15,17,18,19).
What are the key properties of 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate?
1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate has a molecular weight of 339.15 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 10472336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).