ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate

C14H15NO5 — CID 86732826

IUPACethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(O)c(O)c2c1=O
InChIInChI=1S/C14H15NO5/c1-3-15-7-8(14(19)20-4-2)12(17)11-9(15)5-6-10(16)13(11)18/h5-7,16,18H,3-4H2,1-2H3
InChIKeyJOUFGSMSDCYAPM-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.61
Rot. Bonds3

About ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate

ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate (PubChem CID 86732826) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate
PubChem CID86732826
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Nameethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(O)c(O)c2c1=O
InChIInChI=1S/C14H15NO5/c1-3-15-7-8(14(19)20-4-2)12(17)11-9(15)5-6-10(16)13(11)18/h5-7,16,18H,3-4H2,1-2H3
InChIKeyJOUFGSMSDCYAPM-UHFFFAOYSA-N
XLogP1.61
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-ethyl-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-4-oxoquinoline-3-carboxylate
CID 86732827
ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate
CID 159602543
diethyl 7-ethyl-3-methyl-4-oxothieno[2,3-b]pyridine-2,5-dicarboxylate
CID 622237
ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651269
ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 167361045
ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate
CID 15050577
ethyl 1-ethyl-4-oxo-6-[(2-phenoxyacetyl)amino]quinoline-3-carboxylate
CID 39851086
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 1-ethyl-6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-4-oxoquinoline-3-carboxylate
CID 127042016
ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
CID 167361002
ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate
CID 14913285

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate (CID 86732826) is ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2ccc(O)c(O)c2c1=O.
What is the InChIKey of ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate?
The InChIKey is JOUFGSMSDCYAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-3-15-7-8(14(19)20-4-2)12(17)11-9(15)5-6-10(16)13(11)18/h5-7,16,18H,3-4H2,1-2H3.
What are the key properties of ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate?
ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 86732826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).