2-[3-(1-azepanyl)-3-oxopropyl]-1H-isoindole-1,3(2H)-dione , CAS No.2787102

CAS: 2787102 Cat. No.: A1273359 Peso molecular: 300.35

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1CCCN(CC1)C(=O)CCN2C(=O)C3=CC=CC=C3C2=O
• IUPAC Name: 2-[3-(azepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
• InChIKey: VMLMHJMGLSHFPL-UHFFFAOYSA-N
• INCHI: 1S/C17H20N2O3/c20-15(18-10-5-1-2-6-11-18)9-12-19-16(21)13-7-3-4-8-14(13)17(19)22/h3-4,7-8H,1-2,5-6,9-12H2
• Peso molecular: 300.35

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 Azepanes N-substituted carboxylic acid imides Benzenoids Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Azepane - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - 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: 300.350 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 300.147 Da
• Monoisotopic Mass: 300.147 Da
• Topological Polar Surface Area: 57.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 431.000
• 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