[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,6-dichloropyridine-2-carboxylate

C12H8Cl2N2O3 — CID 8853119

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)c1ccc[nH]1
InChIInChI=1S/C12H8Cl2N2O3/c13-7-3-4-10(14)16-11(7)12(18)19-6-9(17)8-2-1-5-15-8/h1-5,15H,6H2
InChIKeyHIQXVONUWMOUQS-UHFFFAOYSA-N
MW299.11 g/mol
LogP2.76
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,6-dichloropyridine-2-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 8853119) has the molecular formula C12H8Cl2N2O3 and a molecular weight of 299.11 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID8853119
Molecular FormulaC12H8Cl2N2O3
Molecular Weight299.11 g/mol
Exact Mass297.99
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)c1ccc[nH]1
InChIInChI=1S/C12H8Cl2N2O3/c13-7-3-4-10(14)16-11(7)12(18)19-6-9(17)8-2-1-5-15-8/h1-5,15H,6H2
InChIKeyHIQXVONUWMOUQS-UHFFFAOYSA-N
XLogP2.76
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,6-dichloropyridine-2-carboxylate (CID 8853119) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,6-dichloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)ccc1Cl)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is HIQXVONUWMOUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O3/c13-7-3-4-10(14)16-11(7)12(18)19-6-9(17)8-2-1-5-15-8/h1-5,15H,6H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,6-dichloropyridine-2-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 299.11 g/mol, XLogP of 2.76, 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] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 8853119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).