1-[6-(1,3-dihydro-2H-isoindol-2-yl)-1,3-benzodioxol-5-yl]-1-ethanone , CAS No.860611-32-1

CAS: 860611-32-1 Cat. No.: D958934 Peso molecular: 281.31 PubChem CID: 1487626

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C1=CC2=C(C=C1N3CC4=CC=CC=C4C3)OCO2
• IUPAC Name: 1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethanone
• InChIKey: REEFMQPDRZRSSQ-UHFFFAOYSA-N
• INCHI: 1S/C17H15NO3/c1-11(19)14-6-16-17(21-10-20-16)7-15(14)18-8-12-4-2-3-5-13(12)9-18/h2-7H,8-10H2,1H3
• Isómeros SMILES: CC(=O)C1=CC2=C(C=C1N3CC4=CC=CC=C4C3)OCO2
• PubChem CID: 1487626
• Peso molecular: 281.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Isoindolines Isoindoles Acetophenones Dialkylarylamines Aryl alkyl ketones Aralkylamines Vinylogous amides Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acetophenone - Benzodioxole - Isoindoline - Isoindole - Isoindole or derivatives - Tertiary aliphatic/aromatic amine - Aryl ketone - Dialkylarylamine - Aryl alkyl ketone - Aralkylamine - Benzenoid - Vinylogous amide - Tertiary amine - Ketone - Azacycle - Acetal - Oxacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 281.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 281.105 Da
• Monoisotopic Mass: 281.105 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 399.000
• 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