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

C12H9ClN2O3 — CID 8893897

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccc(Cl)nc1
InChIInChI=1S/C12H9ClN2O3/c13-11-4-3-8(6-15-11)12(17)18-7-10(16)9-2-1-5-14-9/h1-6,14H,7H2
InChIKeyFCQBOJFSCBPKRY-UHFFFAOYSA-N
MW264.67 g/mol
LogP2.10
Rot. Bonds4

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

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-chloropyridine-3-carboxylate (PubChem CID 8893897) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-chloropyridine-3-carboxylate
PubChem CID8893897
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccc(Cl)nc1
InChIInChI=1S/C12H9ClN2O3/c13-11-4-3-8(6-15-11)12(17)18-7-10(16)9-2-1-5-14-9/h1-6,14H,7H2
InChIKeyFCQBOJFSCBPKRY-UHFFFAOYSA-N
XLogP2.10
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 52.10
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] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-chloropyridine-3-carboxylate (CID 8893897) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-chloropyridine-3-carboxylate is O=C(OCC(=O)c1ccc[nH]1)c1ccc(Cl)nc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is FCQBOJFSCBPKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c13-11-4-3-8(6-15-11)12(17)18-7-10(16)9-2-1-5-14-9/h1-6,14H,7H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-chloropyridine-3-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 264.67 g/mol, XLogP of 2.10, 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] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8893897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).