ethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate

C12H13NO4 — CID 13133976

IUPACethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c1=O)CCCC2=O
InChIInChI=1S/C12H13NO4/c1-2-17-12(16)8-6-7-9(13-11(8)15)4-3-5-10(7)14/h6H,2-5H2,1H3,(H,13,15)
InChIKeyFFOFAQDXXXISML-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.07
Rot. Bonds2

About ethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate

ethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 13133976) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID13133976
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c1=O)CCCC2=O
InChIInChI=1S/C12H13NO4/c1-2-17-12(16)8-6-7-9(13-11(8)15)4-3-5-10(7)14/h6H,2-5H2,1H3,(H,13,15)
InChIKeyFFOFAQDXXXISML-UHFFFAOYSA-N
XLogP1.07
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate (CID 13133976) is ethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)c1cc2c([nH]c1=O)CCCC2=O.
What is the InChIKey of ethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is FFOFAQDXXXISML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-17-12(16)8-6-7-9(13-11(8)15)4-3-5-10(7)14/h6H,2-5H2,1H3,(H,13,15).
What are the key properties of ethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
ethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 13133976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).