2-(2-Furylmethyl)-4-nitro-1H-isoindole-1,3(2H)-dione , CAS No.667446-41-5

CAS: 667446-41-5 Cat. No.: F1031997 EC Number: 874-562-8 PubChem CID: 897064

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)N(C2=O)CC3=CC=CO3
• IUPAC Name: 2-(furan-2-ylmethyl)-4-nitroisoindole-1,3-dione
• InChIKey: INAULTGLYURLBW-UHFFFAOYSA-N
• INCHI: 1S/C13H8N2O5/c16-12-9-4-1-5-10(15(18)19)11(9)13(17)14(12)7-8-3-2-6-20-8/h1-6H,7H2
• Isomeric SMILES: C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)N(C2=O)CC3=CC=CO3
• Alternate CAS: 667446-41-5
• PubChem CID: 897064

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: Isoindoles Nitroaromatic compounds N-substituted carboxylic acid imides Benzenoids Heteroaromatic compounds Furans Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Nitroaromatic compound - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Furan - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - 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: 272.210 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 272.043 Da
• Monoisotopic Mass: 272.043 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 447.000
• 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