1-(3-Acetylphenyl)-3,3-dimethylazetidin-2-one , CAS No.453557-75-0

CAS: 453557-75-0 Cat. No.: A1035238 Peso molecular: 217.27 PubChem CID: 2764300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C1=CC(=CC=C1)N2CC(C2=O)(C)C
• IUPAC Name: 1-(3-acetylphenyl)-3,3-dimethylazetidin-2-one
• InChIKey: DRMPHEAXNKBGIA-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO2/c1-9(15)10-5-4-6-11(7-10)14-8-13(2,3)12(14)16/h4-7H,8H2,1-3H3
• Isómeros SMILES: CC(=O)C1=CC(=CC=C1)N2CC(C2=O)(C)C
• PubChem CID: 2764300
• Peso molecular: 217.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Lactams
      • Subclass Beta lactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Monobactams
• Alternative Parents: Alkyl-phenylketones Phenylazetidines Acetophenones Benzoyl derivatives Aryl alkyl ketones Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monobactam - Alkyl-phenylketone - 1-phenylazetidine - Acetophenone - Phenylketone - Benzoyl - Aryl alkyl ketone - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Ketone - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as monobactams. These are compounds comprising beta-lactam ring is alone and not fused to another 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: 217.260 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 217.11 Da
• Monoisotopic Mass: 217.11 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 322.000
• 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