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

C16H12N2O3 — CID 2484593

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] quinoline-2-carboxylate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccc2ccccc2n1
InChIInChI=1S/C16H12N2O3/c19-15(13-6-3-9-17-13)10-21-16(20)14-8-7-11-4-1-2-5-12(11)18-14/h1-9,17H,10H2
InChIKeyKRHXIPKDGNWGJB-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.60
Rot. Bonds4

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

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] quinoline-2-carboxylate (PubChem CID 2484593) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] quinoline-2-carboxylate
PubChem CID2484593
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] quinoline-2-carboxylate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccc2ccccc2n1
InChIInChI=1S/C16H12N2O3/c19-15(13-6-3-9-17-13)10-21-16(20)14-8-7-11-4-1-2-5-12(11)18-14/h1-9,17H,10H2
InChIKeyKRHXIPKDGNWGJB-UHFFFAOYSA-N
XLogP2.60
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] quinoline-2-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] quinoline-2-carboxylate (CID 2484593) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] quinoline-2-carboxylate is O=C(OCC(=O)c1ccc[nH]1)c1ccc2ccccc2n1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] quinoline-2-carboxylate?
The InChIKey is KRHXIPKDGNWGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-15(13-6-3-9-17-13)10-21-16(20)14-8-7-11-4-1-2-5-12(11)18-14/h1-9,17H,10H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] quinoline-2-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] quinoline-2-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] quinoline-2-carboxylate is sourced from PubChem (CID 2484593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).