ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate (CHEM043283)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2016-06-03 10:47:25 UTC
Update Date2026-08-18 16:08:35 UTC
Accession NumberCHEM043283
Identification
Common Nameethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate
ClassSmall Molecule
DescriptionEthyl 4-oxo-1,4-dihydroquinoline-3-carboxylate is an organic compound with the formula C12H11NO3 and an average molecular weight of 217.22 g/mol. It is classified as an organoheterocyclic compound. Ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate belongs to the quinolones and derivatives, a subclass of quinolines and derivatives within the organic compounds. This substance has been found in or released from drinking water and water supply, specifically drinking water. The recorded exposure route for this compound is oral.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylic acidGenerator
Ethyl 4-hydroxyquinoline-3-carboxylic acidGenerator
Chemical FormulaC12H11NO3
Average Molecular Mass217.224 g/mol
Monoisotopic Mass217.074 g/mol
CAS Registry Number52980-28-6
IUPAC Nameethyl 4-oxo-1H-quinoline-3-carboxylate
Traditional Nameethyl 4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=CNC2=CC=CC=C2C1=O
InChI IdentifierInChI=1S/C12H11NO3/c1-2-16-12(15)9-7-13-10-6-4-3-5-8(10)11(9)14/h3-7H,2H2,1H3,(H,13,14)
InChI KeyYBEOYBKKSWUSBR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroquinolones
Alternative Parents
Substituents
  • Dihydroquinolone
  • Dihydroquinoline
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP1.51ALOGPS
logP2.27ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)6.23ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity60.61 m³·mol⁻¹ChemAxon
Polarizability22.39 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0390000000-ed192ead47e32ad9d87bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-0960000000-9a678e3e04d6f32b70baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-1900000000-db16658b1d733e2b959cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0590000000-12bc711cc5ee0efe2575Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0910000000-c3d92f96fa098c689d85Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-0900000000-458ad224f6943717a03cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID220876
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available