N-(3-CHLORO-PARA-TOLYL)-MALEIMIDE , CAS No.52845-68-8

CAS: 52845-68-8 Cat. No.: N170806 Molecular Weight: 221.645 EC Number: 651-949-8

Synonyms

F0913-1858 | 1-(3-Chloro-4-methylphenyl)pyrroline-2,5-dione | D95961 | 1-(3-chloro-4-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione | EU-0074459 | EN300-03979 | DTXSID10351696 | STK040224 | N-(3-Chloro-4-methylphenyl)maleimide | A917897 | 1-(3-chloro-4-me

Storage

Room temperature

Shipped In

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Specifications

Synonyms

F0913-1858 | 1-(3-Chloro-4-methylphenyl)pyrroline-2, 5-dione | D95961 | 1-(3-chloro-4-methylphenyl)-2, 5-dihydro-1H-pyrrole-2, 5-dione | EU-0074459 | EN300-03979 | DTXSID10351696 | STK040224 | N-(3-Chloro-4-methylphenyl)maleimide | A917897 | 1-(3-chloro-4-me

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)N2C(=O)C=CC2=O)Cl
• IUPAC Name: 1-(3-chloro-4-methylphenyl)pyrrole-2,5-dione
• InChIKey: XZEWOPDHALLILR-UHFFFAOYSA-N
• INCHI: 1S/C11H8ClNO2/c1-7-2-3-8(6-9(7)12)13-10(14)4-5-11(13)15/h2-6H,1H3
• Isomeric SMILES: CC1=C(C=C(C=C1)N2C(=O)C=CC2=O)Cl
• Molecular Weight: 221.645
• Reaxy-Rn: 1454834
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1454834&ln=

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 Chlorobenzenes N-substituted carboxylic acid imides Aryl chlorides Pyrroles Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrroline - Chlorobenzene - Halobenzene - Maleimide - Toluene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Dicarboximide - Pyrrole - Azacycle - Carboxylic acid derivative - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - 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

Associated Targets(non-human)

Plasmodium berghei (192651 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 221.640 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 221.024 Da
• Monoisotopic Mass: 221.024 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 309.000
• 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