3,4-Dinitrosobenzonitrile , CAS No.1192263-84-5

CAS: 1192263-84-5 Cat. No.: D1271091 Formule: C₇H₃N₃O₂ Poids moléculaire: 161.12 PubChem CID: 45588061

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Specifications

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Noms et identifiants

• Sourires canoniques: C1=CC(=C(C=C1C#N)N=O)N=O
• IUPAC Name: 3,4-dinitrosobenzonitrile
• InChIKey: LADGBQYIOVAFJN-UHFFFAOYSA-N
• INCHI: 1S/C7H3N3O2/c8-4-5-1-2-6(9-11)7(3-5)10-12/h1-3H
• Isomères SMILES: C1=CC(=C(C=C1C#N)N=O)N=O
• PubChem CID: 45588061
• Poids moléculaire: 161.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Nitriles C-nitroso compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Organic nitroso compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Nitrile - Carbonitrile - C-nitroso compound - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 161.120 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 161.023 Da
• Monoisotopic Mass: 161.023 Da
• Topological Polar Surface Area: 82.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 232.000
• 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