Quinoline-2,4-dicarboxylic acid
PubChem CID
220275
Structure
Molecular Formula
Synonyms
- Quinoline-2,4-dicarboxylic acid
- 5323-57-9
- 2,4-Quinolinedicarboxylic acid
- 2,4-dicarboxyquinoline
- quinoline-2,4-dicarboxylic
Molecular Weight
217.18 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-26
- Modify:2024-12-28
Chemical Structure Depiction
quinoline-2,4-dicarboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C11H7NO4/c13-10(14)7-5-9(11(15)16)12-8-4-2-1-3-6(7)8/h1-5H,(H,13,14)(H,15,16)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
JPGZDTDZZDLVHW-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=CC=C2C(=C1)C(=CC(=N2)C(=O)O)C(=O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C11H7NO4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
5323-57-9
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
217.18 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
217.03750770 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
217.03750770 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
87.5Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
304
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.11.26)
NIST Number
241067
Library
Main library
Total Peaks
132
m/z Top Peak
173
m/z 2nd Highest
217
m/z 3rd Highest
128
Thumbnail
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=JPGZDTDZZDLVHW-UHFFFAOYSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse2,4-Quinolinedicarboxylic acidhttps://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2784
- EPA DSSToxQuinoline-2,4-dicarboxylic acidhttps://comptox.epa.gov/dashboard/DTXSID60277539
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law2,4-Quinolinedicarboxylic acidhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase2,4-Quinolinedicarboxylic acidhttps://spectrabase.com/spectrum/LJqUzsU9PIu
- Springer Nature
- WikidataQuinoline-2,4-dicarboxylic acidhttps://www.wikidata.org/wiki/Q82008770
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403457600https://pubchem.ncbi.nlm.nih.gov/substance/403457600
CONTENTS