2-(2，4-Dinitro-phenoxy)-isoindole-1，3-dione - ≥95% , CAS No.60506-35-6

CAS: 60506-35-6 Cat. No.: I710137 Molecular Weight: 329.22 PubChem CID: 7036309

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)N(C2=O)OC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 2-(2,4-dinitrophenoxy)isoindole-1,3-dione
• InChIKey: FQMFEIJLRJXTSK-UHFFFAOYSA-N
• INCHI: 1S/C14H7N3O7/c18-13-9-3-1-2-4-10(9)14(19)15(13)24-12-6-5-8(16(20)21)7-11(12)17(22)23/h1-7H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)OC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 7036309
• Molecular Weight: 329.22

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: Nitrobenzenes Isoindoles Phenoxy compounds Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids and derivatives Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic cation - 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: 329.220 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 329.028 Da
• Monoisotopic Mass: 329.028 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 546.000
• 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