3,5-Dinitroanthranilic acid , CAS No.609-97-2

CAS: 609-97-2 Cat. No.: D1046137 Peso molecular: 227.13 Número EC: 636-422-2 PubChem CID: 3143277

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C(=C1C(=O)O)N)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 2-amino-3,5-dinitrobenzoic acid
• InChIKey: RLIOZFXFZKCBIG-UHFFFAOYSA-N
• INCHI: 1S/C7H5N3O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,8H2,(H,11,12)
• Isómeros SMILES: C1=C(C=C(C(=C1C(=O)O)N)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 3143277
• Peso molecular: 227.13

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Nitrobenzoic acids and derivatives Aminobenzoic acids Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Vinylogous amides Amino acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Hydrocarbon derivatives Primary amines Organic salts Organooxygen compounds Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Nitrobenzoate - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Vinylogous amide - Amino acid or derivatives - Amino acid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Organic salt - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Primary amine - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 227.130 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 227.018 Da
• Monoisotopic Mass: 227.018 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 16
• 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