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

C11H9Cl3N2O3 — CID 5095090

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC1CC1
InChIInChI=1S/C11H9Cl3N2O3/c12-6-3-15-10(9(14)8(6)13)11(18)19-4-7(17)16-5-1-2-5/h3,5H,1-2,4H2,(H,16,17)
InChIKeyCQMYJSQUCSWWQI-UHFFFAOYSA-N
MW323.56 g/mol
LogP2.48
Rot. Bonds4

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

[2-(cyclopropylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 5095090) has the molecular formula C11H9Cl3N2O3 and a molecular weight of 323.56 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID5095090
Molecular FormulaC11H9Cl3N2O3
Molecular Weight323.56 g/mol
Exact Mass321.97
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC1CC1
InChIInChI=1S/C11H9Cl3N2O3/c12-6-3-15-10(9(14)8(6)13)11(18)19-4-7(17)16-5-1-2-5/h3,5H,1-2,4H2,(H,16,17)
InChIKeyCQMYJSQUCSWWQI-UHFFFAOYSA-N
XLogP2.48
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.56
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 5095090) is [2-(cyclopropylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is CQMYJSQUCSWWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N2O3/c12-6-3-15-10(9(14)8(6)13)11(18)19-4-7(17)16-5-1-2-5/h3,5H,1-2,4H2,(H,16,17).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-(cyclopropylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 323.56 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 5095090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).