3-(2-Oxopyrrolidin-1-yl)benzonitrile - ≥98% , CAS No.939999-23-2

CAS: 939999-23-2 Cat. No.: O1320492 Peso molecular: 186.21

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CC(=O)N(C1)C2=CC=CC(=C2)C#N
• IUPAC Name: 3-(2-oxopyrrolidin-1-yl)benzonitrile
• InChIKey: WYBNXZKAPWZJRJ-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O/c12-8-9-3-1-4-10(7-9)13-6-2-5-11(13)14/h1,3-4,7H,2,5-6H2
• Peso molecular: 186.21

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: Benzonitriles Pyrrolidine-2-ones Tertiary carboxylic acid amides Pyrroles Lactams Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Benzonitrile - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Pyrrole - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Cyanide - Hydrocarbon derivative - Organic nitrogen 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: 186.210 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 186.079 Da
• Monoisotopic Mass: 186.079 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 278.000
• 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