1-(2,4-Dinitrophenyl)piperazine , CAS No.31284-04-5

CAS: 31284-04-5 Cat. No.: D1319447 Molecular Weight: 288.69 PubChem CID: 4738134

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 1-(2,4-dinitrophenyl)piperazine
• InChIKey: NHIZXWJIYCQIRS-UHFFFAOYSA-N
• INCHI: 1S/C10H12N4O4/c15-13(16)8-1-2-9(10(7-8)14(17)18)12-5-3-11-4-6-12/h1-2,7,11H,3-6H2
• Isomeric SMILES: C1CN(CCN1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 4738134
• Molecular Weight: 288.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Phenylpiperazines N-arylpiperazines Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dinitroaniline - N-arylpiperazine - Phenylpiperazine - Nitrobenzene - Dialkylarylamine - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Piperazine - 1,4-diazinane - Organic nitro compound - Tertiary amine - C-nitro compound - Azacycle - Organoheterocyclic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary aliphatic amine - Secondary amine - Amine - Organic nitrogen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 252.230 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 252.086 Da
• Monoisotopic Mass: 252.086 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 321.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1