[2-(benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C15H11Cl3N2O3 — CID 2484977

IUPAC[2-(benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCc1ccccc1
InChIInChI=1S/C15H11Cl3N2O3/c16-10-7-20-14(13(18)12(10)17)15(22)23-8-11(21)19-6-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H,19,21)
InChIKeyXZNNCOUIEOCEQC-UHFFFAOYSA-N
MW373.62 g/mol
LogP3.52
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-(benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2484977) has the molecular formula C15H11Cl3N2O3 and a molecular weight of 373.62 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2484977
Molecular FormulaC15H11Cl3N2O3
Molecular Weight373.62 g/mol
Exact Mass371.98
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCc1ccccc1
InChIInChI=1S/C15H11Cl3N2O3/c16-10-7-20-14(13(18)12(10)17)15(22)23-8-11(21)19-6-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H,19,21)
InChIKeyXZNNCOUIEOCEQC-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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2484977) is [2-(benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is XZNNCOUIEOCEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N2O3/c16-10-7-20-14(13(18)12(10)17)15(22)23-8-11(21)19-6-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H,19,21).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-(benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-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-(benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2484977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).