6-Benzoyl-1,3-dihydro-2H-indol-2-one - ≥97% , CAS No.91713-63-2

CAS: 91713-63-2 Cat. No.: B1332393 PubChem CID: 13408231

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1C2=C(C=C(C=C2)C(=O)C3=CC=CC=C3)NC1=O
• IUPAC Name: 6-benzoyl-1,3-dihydroindol-2-one
• InChIKey: AYJLPUOIDQSOLH-UHFFFAOYSA-N
• INCHI: 1S/C15H11NO2/c17-14-9-11-6-7-12(8-13(11)16-14)15(18)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
• Isómeros SMILES: C1C2=C(C=C(C=C2)C(=O)C3=CC=CC=C3)NC1=O
• PubChem CID: 13408231

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Indolecarboxylic acids and derivatives Indolines Benzoyl derivatives Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Indolecarboxylic acid derivative - Indole or derivatives - Dihydroindole - Benzoyl - Aryl ketone - Carboxamide group - Secondary carboxylic acid amide - Ketone - Lactam - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 237.250 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 237.079 Da
• Monoisotopic Mass: 237.079 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 346.000
• 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