2-(2-hydroxyethyl)-3H-isoindol-1-one , CAS No.5334-06-5

CAS: 5334-06-5 Cat. No.: H983949 Molecular Weight: 177.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C2=CC=CC=C2C(=O)N1CCO
• IUPAC Name: 2-(2-hydroxyethyl)-3H-isoindol-1-one
• InChIKey: KXEOGXOYZNOFIE-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO2/c12-6-5-11-7-8-3-1-2-4-9(8)10(11)13/h1-4,12H,5-7H2
• Molecular Weight: 177.200

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 Benzenoids Tertiary carboxylic acid amides Lactams Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Isoindole - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Alkanolamine - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Primary alcohol - Hydrocarbon derivative - 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: 177.200 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 177.079 Da
• Monoisotopic Mass: 177.079 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• 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