[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C13H7Cl4N3O3 — CID 7351671

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1cccnc1Cl
InChIInChI=1S/C13H7Cl4N3O3/c14-6-4-19-11(10(16)9(6)15)13(22)23-5-8(21)20-7-2-1-3-18-12(7)17/h1-4H,5H2,(H,20,21)
InChIKeyCCUYHSKFZSUWDN-UHFFFAOYSA-N
MW395.03 g/mol
LogP3.89
Rot. Bonds4

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 7351671) has the molecular formula C13H7Cl4N3O3 and a molecular weight of 395.03 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID7351671
Molecular FormulaC13H7Cl4N3O3
Molecular Weight395.03 g/mol
Exact Mass392.92
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1cccnc1Cl
InChIInChI=1S/C13H7Cl4N3O3/c14-6-4-19-11(10(16)9(6)15)13(22)23-5-8(21)20-7-2-1-3-18-12(7)17/h1-4H,5H2,(H,20,21)
InChIKeyCCUYHSKFZSUWDN-UHFFFAOYSA-N
XLogP3.89
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.03
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 7351671) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is CCUYHSKFZSUWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl4N3O3/c14-6-4-19-11(10(16)9(6)15)13(22)23-5-8(21)20-7-2-1-3-18-12(7)17/h1-4H,5H2,(H,20,21).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 395.03 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 7351671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).