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4-Hydroxy-3-nitrophenylacetate

PubChem CID
42608427
Structure
4-Hydroxy-3-nitrophenylacetate_small.png
4-Hydroxy-3-nitrophenylacetate_3D_Structure.png
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)
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.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-Hydroxy-3-nitrophenylacetate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-hydroxy-3-nitrophenyl)acetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

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)

2.1.3 InChIKey

QBHBHOSRLDPIHG-UHFFFAOYSA-M
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1=CC(=C(C=C1CC(=O)[O-])[N+](=O)[O-])O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C8H6NO5-
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • (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

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

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)

5 Pharmacology and Biochemistry

5.1 Transformations

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Chemical Co-Occurrences in Literature

6.4 Chemical-Gene Co-Occurrences in Literature

6.5 Chemical-Disease Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 Chemical Co-Occurrences in Patents

7.3 Chemical-Disease Co-Occurrences in Patents

7.4 Chemical-Gene Co-Occurrences in Patents

8 Classification

8.1 MeSH Tree

8.2 ChEBI Ontology

8.3 NORMAN Suspect List Exchange Classification

8.4 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChEBI
  2. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    4-Hydroxy-3-nitrophenylacetate
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  3. Wikidata
    (4-hydroxy-3-nitrophenyl)acetate
    https://www.wikidata.org/wiki/Q27124215
  4. PubChem
  5. Medical Subject Headings (MeSH)
    LICENSE
    Works 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.html
    4-hydroxy-5-nitrophenyl acetic acid
    https://www.ncbi.nlm.nih.gov/mesh/67026242
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS