1-(4-Bromophenyl)-3-(2-methylbenzimidazolyl)azolidine-2,5-dione , CAS No.62955-53-7

CAS: 62955-53-7 Cat. No.: B959055 Peso molecular: 384.200

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=NC2=CC=CC=C2N1C3CC(=O)N(C3=O)C4=CC=C(C=C4)Br
• IUPAC Name: 1-(4-bromophenyl)-3-(2-methylbenzimidazol-1-yl)pyrrolidine-2,5-dione
• InChIKey: GTZWHTRCZMLDEQ-UHFFFAOYSA-N
• INCHI: 1S/C18H14BrN3O2/c1-11-20-14-4-2-3-5-15(14)21(11)16-10-17(23)22(18(16)24)13-8-6-12(19)7-9-13/h2-9,16H,10H2,1H3
• Peso molecular: 384.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Benzimidazoles Bromobenzenes Pyrrolidine-2-ones Aryl bromides N-substituted imidazoles N-substituted carboxylic acid imides Pyrroles Heteroaromatic compounds Dicarboximides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylpyrrolidine - Benzimidazole - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - N-substituted imidazole - Pyrrolidone - 2-pyrrolidone - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxylic acid imide - Dicarboximide - Azole - Imidazole - Lactam - Carboxylic acid derivative - Azacycle - Organic oxide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organobromide - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 384.200 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 383.027 Da
• Monoisotopic Mass: 383.027 Da
• Topological Polar Surface Area: 55.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 520.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1