[2-oxo-2-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate

C11H13Cl3N3O3+ — CID 7633656

IUPAC[2-oxo-2-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
SMILESCCCNC(=O)COC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C11H12Cl3N3O3/c1-2-3-16-5(18)4-20-11(19)9-6(12)8(15)7(13)10(14)17-9/h2-4H2,1H3,(H2,15,17)(H,16,18)/p+1
InChIKeySLKMHXUNGQEGRD-UHFFFAOYSA-O
MW341.60 g/mol
LogP1.73
Rot. Bonds5

About [2-oxo-2-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate

[2-oxo-2-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate (PubChem CID 7633656) has the molecular formula C11H13Cl3N3O3+ and a molecular weight of 341.60 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
PubChem CID7633656
Molecular FormulaC11H13Cl3N3O3+
Molecular Weight341.60 g/mol
Exact Mass340.00
IUPAC Name[2-oxo-2-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
SMILESCCCNC(=O)COC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C11H12Cl3N3O3/c1-2-3-16-5(18)4-20-11(19)9-6(12)8(15)7(13)10(14)17-9/h2-4H2,1H3,(H2,15,17)(H,16,18)/p+1
InChIKeySLKMHXUNGQEGRD-UHFFFAOYSA-O
XLogP1.73
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.60
LogP ≤ 51.73
H-Bond Donors ≤ 52
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-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate (CID 7633656) is [2-oxo-2-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate is CCCNC(=O)COC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The InChIKey is SLKMHXUNGQEGRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12Cl3N3O3/c1-2-3-16-5(18)4-20-11(19)9-6(12)8(15)7(13)10(14)17-9/h2-4H2,1H3,(H2,15,17)(H,16,18)/p+1.
What are the key properties of [2-oxo-2-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
[2-oxo-2-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate has a molecular weight of 341.60 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7633656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).