5-Bromo-6-methylindoline-2,3-dione - ≥97% , CAS No.106976-23-2

CAS: 106976-23-2 Cat. No.: B189572 Molecular Weight: 240.05

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1Br)C(=O)C(=O)N2
• IUPAC Name: 5-bromo-6-methyl-1H-indole-2,3-dione
• InChIKey: OMOFYMXAJLMJLV-UHFFFAOYSA-N
• INCHI: 1S/C9H6BrNO2/c1-4-2-7-5(3-6(4)10)8(12)9(13)11-7/h2-3H,1H3,(H,11,12,13)
• Isomeric SMILES: CC1=CC2=C(C=C1Br)C(=O)C(=O)N2
• Molecular Weight: 240.05
• Reaxy-Rn: 139816
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=139816&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Aryl ketones Benzenoids Aryl bromides Vinylogous amides Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Aryl ketone - Aryl bromide - Aryl halide - Benzenoid - Vinylogous amide - Carboxamide group - Ketone - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organobromide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 240.050 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 238.958 Da
• Monoisotopic Mass: 238.958 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 266.000
• 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