N-(cyanomethyl)-4-methylbenzamide , CAS No.22198-21-6

CAS: 22198-21-6 Cat. No.: N1038733 PubChem CID: 2046664

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)C(=O)NCC#N
• IUPAC Name: N-(cyanomethyl)-4-methylbenzamide
• InChIKey: MIDDMBTVJHCISN-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O/c1-8-2-4-9(5-3-8)10(13)12-7-6-11/h2-5H,7H2,1H3,(H,12,13)
• Isómeros SMILES: CC1=CC=C(C=C1)C(=O)NCC#N
• PubChem CID: 2046664

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: p-Toluamides Benzoyl derivatives Secondary carboxylic acid amides Nitriles Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Toluamide - P-toluamide - Benzoyl - Toluene - Carboxamide group - Secondary carboxylic acid amide - Nitrile - Carbonitrile - Carboxylic acid derivative - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 174.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 174.079 Da
• Monoisotopic Mass: 174.079 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 220.000
• 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