4，4-dinitro-2，2-bipyridine N，N-dioxide - ≥80% , CAS No.51595-55-2

CAS: 51595-55-2 Cat. No.: D710159 Summenformel: C₁₀H₆N₄O₆ Molekulargewicht: 278.18 PubChem CID: 7099159

GRADE & PURITY ≥80%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥80%

Storage

Room temperature

Reinheit

≥80%

Namen und Kennungen

• Kanonisches Lächeln: C1=CN(C(=C2C=C(C=C[N+]2=O)[N+](=O)[O-])C=C1[N+](=O)[O-])[O-]
• IUPAC Name: 4-nitro-2-(4-nitro-1-oxidopyridin-2-ylidene)pyridin-1-ium 1-oxide
• InChIKey: QVRTYCMSRZUOJO-UHFFFAOYSA-N
• INCHI: 1S/C10H6N4O6/c15-11-3-1-7(13(17)18)5-9(11)10-6-8(14(19)20)2-4-12(10)16/h1-6H
• Isomere SMILES: C1=CN(C(=C2C=C(C=C[N+]2=O)[N+](=O)[O-])C=C1[N+](=O)[O-])[O-]
• PubChem CID: 7099159
• Molekulargewicht: 278.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Klasse Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Ebene5 C-nitro compounds
          • Ebene6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Klasse: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Dihydropyridines Pyridinium derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Dihydropyridine - Hydropyridine - Pyridine - Pyridinium - Heteroaromatic compound - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organic cation - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 278.180 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 278.029 Da
• Monoisotopic Mass: 278.029 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 603.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1