ethyl 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-(ethylamino)-3-oxopropanoate

C12H15ClN2O4 — CID 70374427

IUPACethyl 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-(ethylamino)-3-oxopropanoate
SMILESCCNC(C(=O)OCC)C(=O)c1c[nH]c(=O)c(Cl)c1
InChIInChI=1S/C12H15ClN2O4/c1-3-14-9(12(18)19-4-2)10(16)7-5-8(13)11(17)15-6-7/h5-6,9,14H,3-4H2,1-2H3,(H,15,17)
InChIKeyKUEAAZUVDLWHGP-UHFFFAOYSA-N
MW286.72 g/mol
LogP0.75
Rot. Bonds6

About ethyl 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-(ethylamino)-3-oxopropanoate

ethyl 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-(ethylamino)-3-oxopropanoate (PubChem CID 70374427) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is ethyl 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-(ethylamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-(ethylamino)-3-oxopropanoate
PubChem CID70374427
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Nameethyl 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-(ethylamino)-3-oxopropanoate
SMILESCCNC(C(=O)OCC)C(=O)c1c[nH]c(=O)c(Cl)c1
InChIInChI=1S/C12H15ClN2O4/c1-3-14-9(12(18)19-4-2)10(16)7-5-8(13)11(17)15-6-7/h5-6,9,14H,3-4H2,1-2H3,(H,15,17)
InChIKeyKUEAAZUVDLWHGP-UHFFFAOYSA-N
XLogP0.75
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-(ethylamino)-3-oxopropanoate?
The IUPAC name of ethyl 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-(ethylamino)-3-oxopropanoate (CID 70374427) is ethyl 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-(ethylamino)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-(ethylamino)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-(ethylamino)-3-oxopropanoate is CCNC(C(=O)OCC)C(=O)c1c[nH]c(=O)c(Cl)c1.
What is the InChIKey of ethyl 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-(ethylamino)-3-oxopropanoate?
The InChIKey is KUEAAZUVDLWHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-3-14-9(12(18)19-4-2)10(16)7-5-8(13)11(17)15-6-7/h5-6,9,14H,3-4H2,1-2H3,(H,15,17).
What are the key properties of ethyl 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-(ethylamino)-3-oxopropanoate?
ethyl 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-(ethylamino)-3-oxopropanoate has a molecular weight of 286.72 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-(ethylamino)-3-oxopropanoate is sourced from PubChem (CID 70374427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).