7-bromo-6-hydroxy-5-methyl-2,3-dihydro-1H-isoindol-1-one , CAS No.1357147-46-6

CAS: 1357147-46-6 Cat. No.: B1270264 Molecular Weight: 242.07 PubChem CID: 66545212

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C(=C1O)Br)C(=O)NC2
• IUPAC Name: 7-bromo-6-hydroxy-5-methyl-2,3-dihydroisoindol-1-one
• InChIKey: FRSIBNMXFNLVIK-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrNO2/c1-4-2-5-3-11-9(13)6(5)7(10)8(4)12/h2,12H,3H2,1H3,(H,11,13)
• Isomeric SMILES: CC1=CC2=C(C(=C1O)Br)C(=O)NC2
• PubChem CID: 66545212
• Molecular Weight: 242.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Isoindoles O-bromophenols Aryl bromides Vinylogous halides Secondary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Isoindole - 2-halophenol - 2-bromophenol - Phenol - Aryl bromide - Aryl halide - Benzenoid - Vinylogous halide - Lactam - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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: 242.070 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 240.974 Da
• Monoisotopic Mass: 240.974 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 234.000
• 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