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

C14H13BrN2O4 — CID 171120706

IUPAC1-[2-(4-bromo-1-methylpyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate
SMILESCn1cc(Br)cc1C(=O)OCC[n+]1cccc(C(=O)[O-])c1
InChIInChI=1S/C14H13BrN2O4/c1-16-9-11(15)7-12(16)14(20)21-6-5-17-4-2-3-10(8-17)13(18)19/h2-4,7-9H,5-6H2,1H3
InChIKeyYUDVFFRHHVWPHZ-UHFFFAOYSA-N
MW353.17 g/mol
LogP0.30
Rot. Bonds5

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

1-[2-(4-bromo-1-methylpyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate (PubChem CID 171120706) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 1-[2-(4-bromo-1-methylpyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name1-[2-(4-bromo-1-methylpyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate
PubChem CID171120706
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name1-[2-(4-bromo-1-methylpyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate
SMILESCn1cc(Br)cc1C(=O)OCC[n+]1cccc(C(=O)[O-])c1
InChIInChI=1S/C14H13BrN2O4/c1-16-9-11(15)7-12(16)14(20)21-6-5-17-4-2-3-10(8-17)13(18)19/h2-4,7-9H,5-6H2,1H3
InChIKeyYUDVFFRHHVWPHZ-UHFFFAOYSA-N
XLogP0.30
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-1-methylpyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate?
The IUPAC name of 1-[2-(4-bromo-1-methylpyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate (CID 171120706) is 1-[2-(4-bromo-1-methylpyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for 1-[2-(4-bromo-1-methylpyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for 1-[2-(4-bromo-1-methylpyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate is Cn1cc(Br)cc1C(=O)OCC[n+]1cccc(C(=O)[O-])c1.
What is the InChIKey of 1-[2-(4-bromo-1-methylpyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate?
The InChIKey is YUDVFFRHHVWPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-16-9-11(15)7-12(16)14(20)21-6-5-17-4-2-3-10(8-17)13(18)19/h2-4,7-9H,5-6H2,1H3.
What are the key properties of 1-[2-(4-bromo-1-methylpyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate?
1-[2-(4-bromo-1-methylpyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate has a molecular weight of 353.17 g/mol, XLogP of 0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-1-methylpyrrole-2-carbonyl)oxyethyl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 171120706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).