5-Amino-6-nitro-1H-isoindole-1,3(2H)-dione - ≥95% , CAS No.59827-85-9

CAS: 59827-85-9 Cat. No.: A1335126 Peso molecular: 207.14 PubChem CID: 15144568

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=C2C(=CC(=C1N)[N+](=O)[O-])C(=O)NC2=O
• IUPAC Name: 5-amino-6-nitroisoindole-1,3-dione
• InChIKey: JOPWCYFGRYCBEF-UHFFFAOYSA-N
• INCHI: 1S/C8H5N3O4/c9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12/h1-2H,9H2,(H,10,12,13)
• Isómeros SMILES: C1=C2C(=CC(=C1N)[N+](=O)[O-])C(=O)NC2=O
• PubChem CID: 15144568
• Peso molecular: 207.14

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles Nitroaromatic compounds Benzenoids N-unsubstituted carboxylic acid imides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Primary amines Organooxygen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Nitroaromatic compound - Benzenoid - Carboxylic acid imide - Carboxylic acid imide, n-unsubstituted - Organic nitro compound - Amino acid or derivatives - C-nitro compound - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Organooxygen compound - Organonitrogen compound - Primary amine - Organic zwitterion - Organic oxygen compound - Organic nitrogen compound - Amine - Organic salt - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 207.140 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 207.028 Da
• Monoisotopic Mass: 207.028 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 337.000
• 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