ethyl 5,8-dioxoquinoline-3-carboxylate

C12H9NO4 — CID 11053454

IUPACethyl 5,8-dioxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)C(=O)C=CC2=O
InChIInChI=1S/C12H9NO4/c1-2-17-12(16)7-5-8-9(14)3-4-10(15)11(8)13-6-7/h3-6H,2H2,1H3
InChIKeyPZONFRBXNBDQLU-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.19
Rot. Bonds2

About ethyl 5,8-dioxoquinoline-3-carboxylate

ethyl 5,8-dioxoquinoline-3-carboxylate (PubChem CID 11053454) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is ethyl 5,8-dioxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,8-dioxoquinoline-3-carboxylate
PubChem CID11053454
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Nameethyl 5,8-dioxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)C(=O)C=CC2=O
InChIInChI=1S/C12H9NO4/c1-2-17-12(16)7-5-8-9(14)3-4-10(15)11(8)13-6-7/h3-6H,2H2,1H3
InChIKeyPZONFRBXNBDQLU-UHFFFAOYSA-N
XLogP1.19
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-hydroxy-6-methylpyridine-3-carboxylate
CID 15619972
ethyl 6-amino-5-iodopyridine-3-carboxylate
CID 67057368
ethyl 5-(aminomethyl)-6-methylpyridine-3-carboxylate
CID 118366162
ethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate
CID 54004334
ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 87426687
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511
5-ethoxycarbonyl-3-methoxypyridine-2-carboxylic acid
CID 22923766
ethyl 2,3-dimethylthieno[2,3-b]pyridine-5-carboxylate
CID 140979555
ethyl 5-fluoro-6-pyridin-3-ylpyridine-3-carboxylate
CID 46317855
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
ethyl 5-acetyloxy-6-iodopyridine-3-carboxylate
CID 154776202
ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate
CID 71742725

Frequently Asked Questions

What is the IUPAC name of ethyl 5,8-dioxoquinoline-3-carboxylate?
The IUPAC name of ethyl 5,8-dioxoquinoline-3-carboxylate (CID 11053454) is ethyl 5,8-dioxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5,8-dioxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5,8-dioxoquinoline-3-carboxylate is CCOC(=O)c1cnc2c(c1)C(=O)C=CC2=O.
What is the InChIKey of ethyl 5,8-dioxoquinoline-3-carboxylate?
The InChIKey is PZONFRBXNBDQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c1-2-17-12(16)7-5-8-9(14)3-4-10(15)11(8)13-6-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 5,8-dioxoquinoline-3-carboxylate?
ethyl 5,8-dioxoquinoline-3-carboxylate has a molecular weight of 231.21 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,8-dioxoquinoline-3-carboxylate is sourced from PubChem (CID 11053454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).