3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-ethyl-N-methylbenzamide , CAS No.1119449-61-4

CAS: 1119449-61-4 Cat. No.: C989286 PubChem CID: 25219257

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCN(C)C(=O)C1=CC=CC(=C1)C2=NOC(=N2)CCl
• IUPAC Name: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-ethyl-N-methylbenzamide
• InChIKey: PMABTQCCWOAMRD-UHFFFAOYSA-N
• INCHI: 1S/C13H14ClN3O2/c1-3-17(2)13(18)10-6-4-5-9(7-10)12-15-11(8-14)19-16-12/h4-7H,3,8H2,1-2H3
• Isómeros SMILES: CCN(C)C(=O)C1=CC=CC(=C1)C2=NOC(=N2)CCl
• CAS alternativo: 1119449-61-4
• PubChem CID: 25219257

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Benzamides Benzoyl derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Benzamide - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Oxacycle - Carboxylic acid derivative - Azacycle - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• 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: 279.720 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 279.077 Da
• Monoisotopic Mass: 279.077 Da
• Topological Polar Surface Area: 59.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 316.000
• 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