3,4-Dinitrobenzamide , CAS No.98604-39-8

CAS: 98604-39-8 Cat. No.: D1304287 Formule: C₇H₅N₃O₅ Poids moléculaire: 211.13 PubChem CID: 22411155

Storage

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Specifications

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Expédié en

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Noms et identifiants

• Sourires canoniques: C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 3,4-dinitrobenzamide
• InChIKey: CZJXPRIRONCXCN-UHFFFAOYSA-N
• INCHI: 1S/C7H5N3O5/c8-7(11)4-1-2-5(9(12)13)6(3-4)10(14)15/h1-3H,(H2,8,11)
• Isomères SMILES: C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 22411155
• Poids moléculaire: 211.13

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzamides Nitroaromatic compounds Benzoyl derivatives Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Carboxamide group - Organic nitro compound - C-nitro compound - Primary carboxylic acid amide - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic zwitterion - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing 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

Propriétés chimiques et physiques

• Poids moléculaire: 211.130 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 211.023 Da
• Monoisotopic Mass: 211.023 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 294.000
• 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