5-bromo-2-{[(4-bromophenyl)amino]methyl}-1H-isoindole-1,3(2H)-dione , CAS No.293762-03-5

CAS: 293762-03-5 Cat. No.: B1296755 Peso molecular: 410.06

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1NCN2C(=O)C3=C(C2=O)C=C(C=C3)Br)Br
• IUPAC Name: 5-bromo-2-[(4-bromoanilino)methyl]isoindole-1,3-dione
• InChIKey: NLUJGOJQXZIPMH-UHFFFAOYSA-N
• INCHI: 1S/C15H10Br2N2O2/c16-9-1-4-11(5-2-9)18-8-19-14(20)12-6-3-10(17)7-13(12)15(19)21/h1-7,18H,8H2
• Peso molecular: 410.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles Phenylalkylamines Secondary alkylarylamines Bromobenzenes N-substituted carboxylic acid imides Aryl bromides Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Phenylalkylamine - Bromobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl bromide - Benzenoid - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Amino acid or derivatives - Azacycle - Secondary amine - Carboxylic acid derivative - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Amine - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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: 410.060 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 409.909 Da
• Monoisotopic Mass: 407.911 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 424.000
• 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