2,4-dichloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)benzamide , CAS No.301858-58-2

CAS: 301858-58-2 Cat. No.: D973910 Molecular Weight: 349.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C(=O)C2=C(C1=O)C=C(C=C2)NC(=O)C3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: 2,4-dichloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)benzamide
• InChIKey: UHQWOTGEIOXRJO-UHFFFAOYSA-N
• INCHI: 1S/C16H10Cl2N2O3/c1-20-15(22)10-5-3-9(7-12(10)16(20)23)19-14(21)11-4-2-8(17)6-13(11)18/h2-7H,1H3,(H,19,21)
• Molecular Weight: 349.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: 2-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzamides Isoindoles Dichlorobenzenes Benzoyl derivatives N-substituted carboxylic acid imides Aryl chlorides Vinylogous halides Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Isoindole - Benzamide - Benzoic acid or derivatives - 1,3-dichlorobenzene - Benzoyl - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Carboxylic acid imide, n-substituted - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide - Vinylogous halide - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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: 349.200 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 348.007 Da
• Monoisotopic Mass: 348.007 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 527.000
• 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