5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-2(1H)-pyridinone , CAS No.252875-50-6

CAS: 252875-50-6 Cat. No.: A1261623 Peso molecular: 308.18 PubChem CID: 4317096

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(CC(=O)N1)C2=CC=C(C=C2)Br)C(=O)C
• IUPAC Name: 5-acetyl-4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyridin-2-one
• InChIKey: ORKYKERCMQZUBV-UHFFFAOYSA-N
• INCHI: 1S/C14H14BrNO2/c1-8-14(9(2)17)12(7-13(18)16-8)10-3-5-11(15)6-4-10/h3-6,12H,7H2,1-2H3,(H,16,18)
• Isómeros SMILES: CC1=C(C(CC(=O)N1)C2=CC=C(C=C2)Br)C(=O)C
• PubChem CID: 4317096
• Peso molecular: 308.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Tetrahydropyridines Aryl bromides Vinylogous amides Secondary carboxylic acid amides Lactams Ketones Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bromobenzene - Tetrahydropyridine - Aryl bromide - Aryl halide - Hydropyridine - Vinylogous amide - Carboxamide group - Ketone - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom 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: 308.170 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 307.021 Da
• Monoisotopic Mass: 307.021 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 395.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1