6-Nitro-2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione , CAS No.305244

CAS: 305244 Cat. No.: N1283715 Peso molecular: 333.3

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)CC4=CN=CC=C4)[N+](=O)[O-]
• IUPAC Name: 6-nitro-2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione
• InChIKey: OLWCCEKHQIYEHU-UHFFFAOYSA-N
• INCHI: 1S/C18H11N3O4/c22-17-13-5-1-4-12-15(21(24)25)7-6-14(16(12)13)18(23)20(17)10-11-3-2-8-19-9-11/h1-9H,10H2
• Peso molecular: 333.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Nitronaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Nitronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitronaphthalenes
• Alternative Parents: Isoquinolones and derivatives Nitroaromatic compounds Pyridines and derivatives N-substituted carboxylic acid imides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-nitronaphthalene - Isoquinolone - Nitroaromatic compound - Carboxylic acid imide, n-substituted - Pyridine - Carboxylic acid imide - Heteroaromatic compound - 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 - Organoheterocyclic compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
• 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: 333.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 333.075 Da
• Monoisotopic Mass: 333.075 Da
• Topological Polar Surface Area: 96.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 575.000
• 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