4-Hydroxy-3-nitrophenylacetate
PubChem CID
42608427
Structure
Molecular Formula
Synonyms
- 4-Hydroxy-3-nitrophenylacetate
- (4-hydroxy-3-nitrophenyl)acetate
- 2-(4-hydroxy-3-nitrophenyl)acetate
- 4-hydroxy-5-nitrophenyl acetic acid
- SCHEMBL2710180
Molecular Weight
196.14 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
- Create:2009-06-10
- Modify:2025-01-25
Description
(4-hydroxy-3-nitrophenyl)acetate is a monocarboxylic acid anion that is the conjugate base of (4-hydroxy-3-nitrophenyl)acetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (4-hydroxy-3-nitrophenyl)acetic acid. It is a conjugate acid of a (3-nitro-4-oxidophenyl)acetate.
Chemical Structure Depiction
2-(4-hydroxy-3-nitrophenyl)acetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/p-1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
QBHBHOSRLDPIHG-UHFFFAOYSA-M
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=CC(=C(C=C1CC(=O)[O-])[N+](=O)[O-])O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C8H6NO5-
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- (4-hydroxy-3-nitrophenyl)acetyl
- 3-nitro-4-hydroxyphenylacetic acid
- 4-hydroxy-3-nitrophenyl acetyl
- 4-hydroxy-3-nitrophenylacetate
- 4-hydroxy-3-nitrophenylacetic acid
- 4-hydroxy-3-nitrophenylacetyl
- 4-hydroxy-5-nitrophenyl acetic acid
- 4-OHNOPHAX
- hapten NP
- NP-hapten
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
196.14 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
2.1
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
196.02459729 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
196.02459729 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
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
231
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 2011.04.04)
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
- ChEBI(4-hydroxy-3-nitrophenyl)acetatehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53794
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/4-Hydroxy-3-nitrophenylacetateNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Wikidata(4-hydroxy-3-nitrophenyl)acetatehttps://www.wikidata.org/wiki/Q27124215
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html4-hydroxy-5-nitrophenyl acetic acidhttps://www.ncbi.nlm.nih.gov/mesh/67026242
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS