ethyl 1-methyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate

C13H15NO4 — CID 19985997

IUPACethyl 1-methyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(n(C)c1=O)CCCC2=O
InChIInChI=1S/C13H15NO4/c1-3-18-13(17)9-7-8-10(14(2)12(9)16)5-4-6-11(8)15/h7H,3-6H2,1-2H3
InChIKeySPXGQUPQPOEJSK-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.08
Rot. Bonds2

About ethyl 1-methyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate

ethyl 1-methyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate (PubChem CID 19985997) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 1-methyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
PubChem CID19985997
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 1-methyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(n(C)c1=O)CCCC2=O
InChIInChI=1S/C13H15NO4/c1-3-18-13(17)9-7-8-10(14(2)12(9)16)5-4-6-11(8)15/h7H,3-6H2,1-2H3
InChIKeySPXGQUPQPOEJSK-UHFFFAOYSA-N
XLogP1.08
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate?
The IUPAC name of ethyl 1-methyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate (CID 19985997) is ethyl 1-methyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate is CCOC(=O)c1cc2c(n(C)c1=O)CCCC2=O.
What is the InChIKey of ethyl 1-methyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate?
The InChIKey is SPXGQUPQPOEJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-18-13(17)9-7-8-10(14(2)12(9)16)5-4-6-11(8)15/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 1-methyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate?
ethyl 1-methyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate is sourced from PubChem (CID 19985997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).