[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C15H11Cl3N2O3 — CID 2485125

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H11Cl3N2O3/c16-10-3-1-9(2-4-10)7-19-13(21)8-23-15(22)14-11(17)5-6-12(18)20-14/h1-6H,7-8H2,(H,19,21)
InChIKeyLYRWOZOHRLBOEH-UHFFFAOYSA-N
MW373.62 g/mol
LogP3.52
Rot. Bonds5

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 2485125) has the molecular formula C15H11Cl3N2O3 and a molecular weight of 373.62 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID2485125
Molecular FormulaC15H11Cl3N2O3
Molecular Weight373.62 g/mol
Exact Mass371.98
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H11Cl3N2O3/c16-10-3-1-9(2-4-10)7-19-13(21)8-23-15(22)14-11(17)5-6-12(18)20-14/h1-6H,7-8H2,(H,19,21)
InChIKeyLYRWOZOHRLBOEH-UHFFFAOYSA-N
XLogP3.52
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.62
LogP ≤ 53.52
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-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 2485125) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is LYRWOZOHRLBOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N2O3/c16-10-3-1-9(2-4-10)7-19-13(21)8-23-15(22)14-11(17)5-6-12(18)20-14/h1-6H,7-8H2,(H,19,21).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 373.62 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 2485125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).