(E)-2-benzoyl-3-(dimethylamino)acrylonitrile , CAS No.52200-09-6

CAS: 52200-09-6 Cat. No.: E929021 Peso molecular: 200.240

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(C)C=C(C#N)C(=O)C1=CC=CC=C1
• IUPAC Name: 2-benzoyl-3-(dimethylamino)prop-2-enenitrile
• InChIKey: ZHLDDWYMGDGHRL-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O/c1-14(2)9-11(8-13)12(15)10-6-4-3-5-7-10/h3-7,9H,1-2H3
• Peso molecular: 200.240

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Aryl ketones Alpha-branched alpha,beta-unsaturated ketones Vinylogous amides Enones Acryloyl compounds Trialkylamines Nitriles Enamines Allylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Aryl ketone - Alpha-branched alpha,beta-unsaturated-ketone - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Ketone - Nitrile - Carbonitrile - Enamine - Allylamine - Cyanide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 200.240 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 200.095 Da
• Monoisotopic Mass: 200.095 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 303.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1