5-Bromo-1-methyl-2-oxoindoline - ≥96% , CAS No.20870-90-0

CAS: 20870-90-0 Cat. No.: B182696 Molecular Weight: 226.07 EC Number: 689-829-2

GRADE & PURITY ≥96%

Synonyms

5-Bromo-1-methyl-2-oxoindoline | STK500303 | 5-bromo-1-methyl-3H-indol-2-one | SB35239 | 1-methyl-5-bromo-3H-indole-2-one | SCHEMBL746154 | 5-bromo-1-methylindolin-2-one | 5-bromo-1-methyl-2,3-dihydro-1H-indol-2-one | 5-bromo-1-methyl-2-oxoindoline, Aldri

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

5-Bromo-1-methyl-2-oxoindoline | STK500303 | 5-bromo-1-methyl-3H-indol-2-one | SB35239 | 1-methyl-5-bromo-3H-indole-2-one | SCHEMBL746154 | 5-bromo-1-methylindolin-2-one | 5-bromo-1-methyl-2, 3-dihydro-1H-indol-2-one | 5-bromo-1-methyl-2-oxoindoline, Aldri

Specifications & Purity

≥96%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CN1C(=O)CC2=C1C=CC(=C2)Br
• IUPAC Name: 5-bromo-1-methyl-3H-indol-2-one
• InChIKey: WARSUKBSFLACOI-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrNO/c1-11-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3
• Isomeric SMILES: CN1C(=O)CC2=C1C=CC(=C2)Br
• Molecular Weight: 226.07
• Reaxy-Rn: 132217
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=132217&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Benzenoids Aryl bromides Tertiary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Aryl bromide - Aryl halide - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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: 226.070 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 224.979 Da
• Monoisotopic Mass: 224.979 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 207.000
• 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