ethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate

C12H9NO5 — CID 121003181

IUPACethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c1=O)C(=O)C=CC2=O
InChIInChI=1S/C12H9NO5/c1-2-18-12(17)7-5-6-8(14)3-4-9(15)10(6)13-11(7)16/h3-5H,2H2,1H3,(H,13,16)
InChIKeyQYMSMUBAFVTXRK-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.49
Rot. Bonds2

About ethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate

ethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate (PubChem CID 121003181) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is ethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate
PubChem CID121003181
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Nameethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c1=O)C(=O)C=CC2=O
InChIInChI=1S/C12H9NO5/c1-2-18-12(17)7-5-6-8(14)3-4-9(15)10(6)13-11(7)16/h3-5H,2H2,1H3,(H,13,16)
InChIKeyQYMSMUBAFVTXRK-UHFFFAOYSA-N
XLogP0.49
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,7-dioxo-1H-indole-2-carboxylate
CID 15357934
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
ethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
CID 14964584
diethyl 2-oxo-1H-quinoline-3,8-dicarboxylate
CID 6501538
ethyl 6-oxo-1,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 154729406
diethyl 2-[2-(dimethylaminomethylidene)hydrazinyl]-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 4563476
ethyl 2,6-dioxo-1,5-dihydropyrido[2,3-b]pyrazine-7-carboxylate
CID 168862194
diethyl 2-oxo-6-piperidin-1-yl-1H-pyridine-3,5-dicarboxylate
CID 3810203
ethyl 3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridine-4-carboxylate
CID 133103413
ethyl 6-butyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carboxylate
CID 20553774
ethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 11564777
ethyl 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490237

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate (CID 121003181) is ethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate is CCOC(=O)c1cc2c([nH]c1=O)C(=O)C=CC2=O.
What is the InChIKey of ethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate?
The InChIKey is QYMSMUBAFVTXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c1-2-18-12(17)7-5-6-8(14)3-4-9(15)10(6)13-11(7)16/h3-5H,2H2,1H3,(H,13,16).
What are the key properties of ethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate?
ethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate has a molecular weight of 247.21 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 121003181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).