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 Molecular Weight: 308.18 PubChem CID: 4317096

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: CC1=C(C(CC(=O)N1)C2=CC=C(C=C2)Br)C(=O)C
• PubChem CID: 4317096
• Molecular Weight: 308.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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