N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide , CAS No.307525-94-6

CAS: 307525-94-6 Cat. No.: N938105 Molecular Weight: 415.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN(C2=CC(=CC=C2)[N+](=O)[O-])C(=O)CN3C(=O)C4=CC=CC=C4C3=O
• IUPAC Name: N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide
• InChIKey: VPELPMAMFFLDPW-UHFFFAOYSA-N
• INCHI: 1S/C23H17N3O5/c27-21(15-25-22(28)19-11-4-5-12-20(19)23(25)29)24(14-16-7-2-1-3-8-16)17-9-6-10-18(13-17)26(30)31/h1-13H,14-15H2
• Molecular Weight: 415.400

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: Alpha amino acids and derivatives Nitrobenzenes Isoindoles Anilides Nitroaromatic compounds N-substituted carboxylic acid imides Tertiary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Alpha-amino acid or derivatives - Isoindole - Nitrobenzene - Anilide - Nitroaromatic compound - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Tertiary carboxylic acid amide - Organic nitro compound - Carboxamide group - C-nitro compound - Organic oxoazanium - Carboxylic acid derivative - Organic 1,3-dipolar compound - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - 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: 415.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 415.117 Da
• Monoisotopic Mass: 415.117 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 690.000
• 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