4-Amino-3,5-dinitrobenzamide , CAS No.54321-79-8

CAS: 54321-79-8 Cat. No.: A1073263 EC Number: 259-092-8 PubChem CID: 98638

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])C(=O)N
• IUPAC Name: 4-amino-3,5-dinitrobenzamide
• InChIKey: BNVZFENSTYWDDB-UHFFFAOYSA-N
• INCHI: 1S/C7H6N4O5/c8-6-4(10(13)14)1-3(7(9)12)2-5(6)11(15)16/h1-2H,8H2,(H2,9,12)
• Isomeric SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])C(=O)N
• PubChem CID: 98638

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: Aminobenzamides Nitrobenzenes Benzamides Nitroaromatic compounds Benzoyl derivatives Primary carboxylic acid amides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Aminobenzamide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Organic nitro compound - Primary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Organic zwitterion - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary amine - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic 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: 226.150 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 226.034 Da
• Monoisotopic Mass: 226.034 Da
• Topological Polar Surface Area: 161.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 298.000
• 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