3-bromo-1-(4-fluorophenyl)-1H-pyrrole-2,5-dione , CAS No.279686-72-5

CAS: 279686-72-5 Cat. No.: B1023576 PubChem CID: 2780830

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N2C(=O)C=C(C2=O)Br)F
• IUPAC Name: 3-bromo-1-(4-fluorophenyl)pyrrole-2,5-dione
• InChIKey: MIOWRNLNVURVCC-UHFFFAOYSA-N
• INCHI: 1S/C10H5BrFNO2/c11-8-5-9(14)13(10(8)15)7-3-1-6(12)2-4-7/h1-5H
• Isomeric SMILES: C1=CC(=CC=C1N2C(=O)C=C(C2=O)Br)F
• PubChem CID: 2780830

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolines
      • Subclass Phenylpyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolines
• Subclass: Phenylpyrrolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolines
• Alternative Parents: Fluorobenzenes Maleimides Aryl fluorides N-substituted carboxylic acid imides Vinylogous halides Dicarboximides Pyrroles Bromoalkenes Vinyl bromides Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organobromides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrroline - Fluorobenzene - Halobenzene - Maleimide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Dicarboximide - Pyrrole - Vinylogous halide - Haloalkene - Bromoalkene - Vinyl halide - Vinyl bromide - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organohalogen compound - Organobromide - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.
• 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: 270.050 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 268.949 Da
• Monoisotopic Mass: 268.949 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 334.000
• 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