3-bromo-1-(3-methylphenyl)-1H-pyrrole-2,5-dione , CAS No.1256627-95-8

CAS: 1256627-95-8 Cat. No.: B995248 PubChem CID: 50878120

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)N2C(=O)C=C(C2=O)Br
• IUPAC Name: 3-bromo-1-(3-methylphenyl)pyrrole-2,5-dione
• InChIKey: PMFLGDIKXLLQIF-UHFFFAOYSA-N
• INCHI: 1S/C11H8BrNO2/c1-7-3-2-4-8(5-7)13-10(14)6-9(12)11(13)15/h2-6H,1H3
• Isomeric SMILES: CC1=CC(=CC=C1)N2C(=O)C=C(C2=O)Br
• Alternate CAS: 1256627-95-8
• PubChem CID: 50878120

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: Toluenes Maleimides N-substituted carboxylic acid imides Vinylogous halides Pyrroles Dicarboximides Tertiary amines Amino acids and derivatives Vinyl bromides Bromoalkenes Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrroline - Toluene - Maleimide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Dicarboximide - Pyrrole - Vinylogous halide - Tertiary amine - Amino acid or derivatives - Vinyl halide - Vinyl bromide - Haloalkene - Bromoalkene - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organobromide - Organohalogen compound - Organic oxygen compound - Organonitrogen compound - Amine - Organooxygen compound - Carbonyl group - Organic oxide - Organic nitrogen 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: 266.090 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 264.974 Da
• Monoisotopic Mass: 264.974 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 337.000
• 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