[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate

C14H14N2O4 — CID 2553080

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C14H14N2O4/c1-2-19-13-10(5-3-8-16-13)14(18)20-9-12(17)11-6-4-7-15-11/h3-8,15H,2,9H2,1H3
InChIKeyWQOLCHGBVKXJHZ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.85
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2553080) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2553080
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C14H14N2O4/c1-2-19-13-10(5-3-8-16-13)14(18)20-9-12(17)11-6-4-7-15-11/h3-8,15H,2,9H2,1H3
InChIKeyWQOLCHGBVKXJHZ-UHFFFAOYSA-N
XLogP1.85
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate (CID 2553080) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is WQOLCHGBVKXJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-19-13-10(5-3-8-16-13)14(18)20-9-12(17)11-6-4-7-15-11/h3-8,15H,2,9H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2553080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).