1-(4-Bromo-2-methylphenyl)pyrrolidin-2-one - ≥98% , CAS No.1016673-59-8

CAS: 1016673-59-8 Cat. No.: B963050 Peso molecular: 254.12 Número EC: 984-374-9 PubChem CID: 24690258

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC(=C1)Br)N2CCCC2=O
• IUPAC Name: 1-(4-bromo-2-methylphenyl)pyrrolidin-2-one
• InChIKey: VBPJREWMCNNXCE-UHFFFAOYSA-N
• INCHI: 1S/C11H12BrNO/c1-8-7-9(12)4-5-10(8)13-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3
• Isómeros SMILES: CC1=C(C=CC(=C1)Br)N2CCCC2=O
• PubChem CID: 24690258
• Peso molecular: 254.12

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: Toluenes Bromobenzenes Pyrrolidine-2-ones Aryl bromides Tertiary carboxylic acid amides Pyrroles Lactams Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - 2-pyrrolidone - Pyrrolidone - Tertiary carboxylic acid amide - Pyrrole - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic 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: 254.120 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 253.01 Da
• Monoisotopic Mass: 253.01 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 231.000
• 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