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4-Amino-2-hydroxylamino-6-nitrotoluene

PubChem CID
9543061
Structure
4-Amino-2-hydroxylamino-6-nitrotoluene_small.png
4-Amino-2-hydroxylamino-6-nitrotoluene_3D_Structure.png
Molecular Formula
Synonyms
  • 4-Amino-2-hydroxylamino-6-nitrotoluene
  • CHEBI:20307
  • N(3)-hydroxy-4-methyl-5-nitrobenzene-1,3-diamine
  • SCHEMBL2932368
  • 4-amino-2-hydroxyamino-6-nitrotoluene
Molecular Weight
183.16 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-08-02
  • Modify:
    2024-12-28
Description
4-amino-2-hydroxylamino-6-nitrotoluene is a member of the class of amino-nitrotoluenes that is 4-amino-6-nitrotoluene bearing an additional hydroxylamino group at position 2. It has a role as a xenobiotic metabolite. It is an amino-nitrotoluene and a member of hydroxylamines.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-Amino-2-hydroxylamino-6-nitrotoluene.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(5-amino-2-methyl-3-nitrophenyl)hydroxylamine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C7H9N3O3/c1-4-6(9-11)2-5(8)3-7(4)10(12)13/h2-3,9,11H,8H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

VQMWRUKXHJGSIE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=C(C=C(C=C1[N+](=O)[O-])N)NO
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C7H9N3O3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 KEGG ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
183.16 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
183.06439116 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
183.06439116 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
104Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
194
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 Chemical Vendors

6 Pharmacology and Biochemistry

6.1 Biochemical Reactions

6.2 Transformations

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

9 Classification

9.1 ChEBI Ontology

9.2 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEBI
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. KEGG
    LICENSE
    Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial license
    https://www.kegg.jp/kegg/legal.html
  4. 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-Amino-2-hydroxylamino-6-nitrotoluene
  5. Rhea - Annotated Reactions Database
    LICENSE
    Rhea 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
  6. Springer Nature
  7. Wikidata
    4-amino-2-hydroxylamino-6-nitrotoluene
    https://www.wikidata.org/wiki/Q27109292
  8. PubChem
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS