2-[3-(Pyrrolidinocarbonyl)phenyl]benzonitrile - ≥98% , CAS No.1365272-34-9

CAS: 1365272-34-9 Cat. No.: P1301359 Peso molecular: 276.3

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: C1CCN(C1)C(=O)C2=CC=CC(=C2)C3=CC=CC=C3C#N
• IUPAC Name: 2-[3-(pyrrolidine-1-carbonyl)phenyl]benzonitrile
• InChIKey: QWIJCHCIPGVNMX-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2O/c19-13-16-6-1-2-9-17(16)14-7-5-8-15(12-14)18(21)20-10-3-4-11-20/h1-2,5-9,12H,3-4,10-11H2
• Peso molecular: 276.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenylcarbonitriles
• Alternative Parents: Benzamides N-acylpyrrolidines Benzoyl derivatives Benzonitriles Tertiary carboxylic acid amides Nitriles Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenylcarbonitrile - Benzamide - Benzoic acid or derivatives - Benzonitrile - Benzoyl - N-acylpyrrolidine - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Carbonitrile - Nitrile - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Cyanide - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.
• 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: 276.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 276.126 Da
• Monoisotopic Mass: 276.126 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 418.000
• 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