[2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate

C13H11ClN2O4 — CID 3156611

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)NCc1ccco1
InChIInChI=1S/C13H11ClN2O4/c14-11-4-3-9(6-15-11)13(18)20-8-12(17)16-7-10-2-1-5-19-10/h1-6H,7-8H2,(H,16,17)
InChIKeyIOADIWRTOUBBMT-UHFFFAOYSA-N
MW294.69 g/mol
LogP1.80
Rot. Bonds5

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 3156611) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID3156611
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)NCc1ccco1
InChIInChI=1S/C13H11ClN2O4/c14-11-4-3-9(6-15-11)13(18)20-8-12(17)16-7-10-2-1-5-19-10/h1-6H,7-8H2,(H,16,17)
InChIKeyIOADIWRTOUBBMT-UHFFFAOYSA-N
XLogP1.80
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 3156611) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is IOADIWRTOUBBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c14-11-4-3-9(6-15-11)13(18)20-8-12(17)16-7-10-2-1-5-19-10/h1-6H,7-8H2,(H,16,17).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 294.69 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 3156611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).