4-Amino-2-hydroxylamino-6-nitrotoluene
PubChem CID
9543061
Structure
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.
Chemical Structure Depiction
N-(5-amino-2-methyl-3-nitrophenyl)hydroxylamine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
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)
VQMWRUKXHJGSIE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC1=C(C=C(C=C1[N+](=O)[O-])N)NO
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C7H9N3O3
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- 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
- 2-Hydroxylamino-4-amino-6-nitrotoluol
- 4-amino-2-hydroxyamino-1-methyl-6-nitrotoluene
- 4-Amino-2-hydroxylamino-1-methyl-6-nitrobenzene
- N-(5-amino-2-methyl-3-nitrophenyl)hydroxylamine
- Q27109292
Property Name
Property Value
Reference
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)
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
PubMed Count
- ChEBI4-amino-2-hydroxylamino-6-nitrotoluenehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20307
- Japan Chemical Substance Dictionary (Nikkaji)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/4-Amino-2-hydroxylamino-6-nitrotoluene
- 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
- Springer Nature
- Wikidata4-amino-2-hydroxylamino-6-nitrotoluenehttps://www.wikidata.org/wiki/Q27109292
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS