5-Hydroxy-3,3-dimethylindolin-2-one , CAS No.80711-56-4

CAS: 80711-56-4 Cat. No.: H1367889 Summenformel: C₁₀H₁₁NO₂ Molekulargewicht: 177.2 EG-Nummer: 861-865-5 PubChem CID: 1201652

Storage

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Shipped In

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Specifications

Storage

Room temperature

Verschickt in

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Namen und Kennungen

• Kanonisches Lächeln: CC1(C2=C(C=CC(=C2)O)NC1=O)C
• IUPAC Name: 5-hydroxy-3,3-dimethyl-1H-indol-2-one
• InChIKey: IVMYKLYNZCWHTC-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO2/c1-10(2)7-5-6(12)3-4-8(7)11-9(10)13/h3-5,12H,1-2H3,(H,11,13)
• Isomere SMILES: CC1(C2=C(C=CC(=C2)O)NC1=O)C
• PubChem CID: 1201652
• Molekulargewicht: 177.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 177.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 177.079 Da
• Monoisotopic Mass: 177.079 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 237.000
• 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