2-((2,4-dinitrophenyl)amino)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione , CAS No.31032-14-1

CAS: 31032-14-1 Cat. No.: D934617 Peso molecular: 344.280

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1C2C=CC1C3C2C(=O)N(C3=O)NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 4-(2,4-dinitroanilino)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• InChIKey: AGMPDTXVUKOXFW-UHFFFAOYSA-N
• INCHI: 1S/C15H12N4O6/c20-14-12-7-1-2-8(5-7)13(12)15(21)17(14)16-10-4-3-9(18(22)23)6-11(10)19(24)25/h1-4,6-8,12-13,16H,5H2
• Peso molecular: 344.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Nitrobenzenes Phenylhydrazines Nitroaromatic compounds Pyrrolidine-2-ones Dicarboximides Lactams Carboxylic acid hydrazides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Nitrobenzene - Nitroaromatic compound - Phenylhydrazine - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Dicarboximide - Pyrrolidine - Carboxylic acid hydrazide - Lactam - C-nitro compound - Organic nitro compound - Azacycle - Organic oxoazanium - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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: 344.280 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 344.076 Da
• Monoisotopic Mass: 344.076 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 652.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1