4-Bromo-7-nitroisoindolin-1-one - ≥96% , CAS No.765948-99-0

CAS: 765948-99-0 Cat. No.: B730263 Summenformel: C₈H₅BrN₂O₃ Molekulargewicht: 257.04 EG-Nummer: 834-221-6 PubChem CID: 21907557

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Reinheit

≥96%

Namen und Kennungen

Kanonisches Lächeln

C1C2=C(C=CC(=C2C(=O)N1)[N+](=O)[O-])Br

IUPAC Name

4-bromo-7-nitro-2,3-dihydroisoindol-1-one

InChIKey

WQYRRWFXNSLCHC-UHFFFAOYSA-N

INCHI

1S/C8H5BrN2O3/c9-5-1-2-6(11(13)14)7-4(5)3-10-8(7)12/h1-2H,3H2,(H,10,12)

Isomere SMILES

C1C2=C(C=CC(=C2C(=O)N1)[N+](=O)[O-])Br

PubChem CID

21907557

Molekulargewicht

257.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Isoindoles Nitroaromatic compounds Aryl bromides Benzenoids Secondary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic zwitterions Organobromides Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Organic salts
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Isoindole - Nitroaromatic compound - Aryl bromide - Aryl halide - Benzenoid - Carboxamide group - Lactam - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic zwitterion - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic salt - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 257.040 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 255.948 Da
• Monoisotopic Mass: 255.948 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 278.000
• 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