3,4-Dichloro-1-(4-methoxyphenyl)-1H-pyrrole-2,5-dione - ≥98% , CAS No.34379-53-8

CAS: 34379-53-8 Cat. No.: D1035879 Molecular Weight: 272.08 PubChem CID: 623229

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)N2C(=O)C(=C(C2=O)Cl)Cl
• IUPAC Name: 3,4-dichloro-1-(4-methoxyphenyl)pyrrole-2,5-dione
• InChIKey: YVTFIECPUFOBMZ-UHFFFAOYSA-N
• INCHI: 1S/C11H7Cl2NO3/c1-17-7-4-2-6(3-5-7)14-10(15)8(12)9(13)11(14)16/h2-5H,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)N2C(=O)C(=C(C2=O)Cl)Cl
• PubChem CID: 623229
• Molecular Weight: 272.08

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: Methoxyanilines Phenoxy compounds Anisoles Nitrogen mustard compounds Methoxybenzenes Alkyl aryl ethers Maleimides N-substituted carboxylic acid imides Vinylogous halides Pyrroles Dicarboximides Vinyl chlorides Azacyclic compounds Chloroalkenes Organopnictogen compounds Carbonyl compounds Organochlorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrroline - Methoxyaniline - Phenoxy compound - Anisole - Nitrogen mustard - Phenol ether - Methoxybenzene - Alkyl aryl ether - Maleimide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Dicarboximide - Pyrrole - Vinylogous halide - Haloalkene - Chloroalkene - Azacycle - Vinyl halide - Vinyl chloride - Carboxylic acid derivative - Ether - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen 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: 272.080 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 270.98 Da
• Monoisotopic Mass: 270.98 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 362.000
• 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