5-Nitrosalicylate
PubChem CID
54726365
Structure
Molecular Formula
Synonyms
- 5-nitrosalicylate
- 2-hydroxy-5-nitrobenzoate
- SCHEMBL1353099
- CHEBI:61268
- PPDRLQLKHRZIJC-UHFFFAOYSA-M
Molecular Weight
182.11 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
- Create:2011-12-26
- Modify:2025-01-11
Description
5-nitrosalicylate is a monohydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 5-nitrosalicylic acid. It is a salicylate and a monohydroxybenzoate. It is a conjugate base of a 5-nitrosalicylic acid.
Chemical Structure Depiction
2-carboxy-4-nitrophenolate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
PPDRLQLKHRZIJC-UHFFFAOYSA-M
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C7H4NO5-
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
182.11 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
2.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
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
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
182.00894723 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
182.00894723 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
106 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
223
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 2011.12.21)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=PPDRLQLKHRZIJC-UHFFFAOYSA-M
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Benzoic acid, 2-hydroxy-5-nitro-, ion(1-)https://commonchemistry.cas.org/detail?cas_rn=46194-58-5
- EPA DSSToxBenzoic acid, 2-hydroxy-5-nitro-, ion(1-)https://comptox.epa.gov/dashboard/DTXSID401273246
- ChEBI5-nitrosalicylatehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61268
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/5-Nitrosalicylate
- Rhea - Annotated Reactions DatabaseLICENSERhea has chosen to apply the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/). This means that you are free to copy, distribute, display and make commercial use of the database in all legislations, provided you credit (cite) Rhea.https://www.rhea-db.org/help/license-disclaimer
- Wikidata5-nitrosalicylatehttps://www.wikidata.org/wiki/Q27130951
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 474308482https://pubchem.ncbi.nlm.nih.gov/substance/474308482
CONTENTS