4-Bromo-1H-pyrrol-2(5H)-one - ≥95% , CAS No.947407-86-5

CAS: 947407-86-5 Cat. No.: B983412 Molecular Weight: 161.980

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(=CC(=O)N1)Br
• IUPAC Name: 3-bromo-1,2-dihydropyrrol-5-one
• InChIKey: VEEZQOWDCYDLEF-UHFFFAOYSA-N
• INCHI: 1S/C4H4BrNO/c5-3-1-4(7)6-2-3/h1H,2H2,(H,6,7)
• Molecular Weight: 161.980

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolines
• Alternative Parents: Vinylogous halides Secondary carboxylic acid amides Lactams Vinyl bromides Bromoalkenes Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrroline - Vinylogous halide - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Vinyl bromide - Vinyl halide - Azacycle - Haloalkene - Bromoalkene - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolines. These are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.
• 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: 161.980 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 160.948 Da
• Monoisotopic Mass: 160.948 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 130.000
• 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