6-BroMo-5-Methoxyindoline-2，3-dione - ≥95% , CAS No.130420-78-9

CAS: 130420-78-9 Cat. No.: B692879 Fórmula: C₉H₆BrNO₃ Peso molecular: 256.05 PubChem CID: 10106429

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Propriedades do produto

• ALogP: 1.5

Nomes e identificadores

• Sorrisos canónicos: COC1=C(C=C2C(=C1)C(=O)C(=O)N2)Br
• IUPAC Name: 6-bromo-5-methoxy-1H-indole-2,3-dione
• InChIKey: YAPKYMNANRNKHH-UHFFFAOYSA-N
• INCHI: 1S/C9H6BrNO3/c1-14-7-2-4-6(3-5(7)10)11-9(13)8(4)12/h2-3H,1H3,(H,11,12,13)
• SMILES isoméricas: COC1=C(C=C2C(=C1)C(=O)C(=O)N2)Br
• PubChem CID: 10106429
• Peso molecular: 256.05

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Aryl ketones Anisoles Alkyl aryl ethers 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 - Anisole - Aryl ketone - Phenol ether - Alkyl aryl ether - Aryl bromide - Aryl halide - Benzenoid - Vinylogous amide - Carboxamide group - Ketone - Lactam - Secondary carboxylic acid amide - Azacycle - Ether - Carboxylic acid derivative - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 256.050 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 254.953 Da
• Monoisotopic Mass: 254.953 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 281.000
• 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