8-Nitrobenzo[b][1,4]benzoxazepine , CAS No.16398-29-1

CAS: 16398-29-1 Cat. No.: N1292900 Peso molecular: 240.21

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)N=CC3=C(O2)C=CC(=C3)[N+](=O)[O-]
• IUPAC Name: 8-nitrobenzo[b][1,4]benzoxazepine
• InChIKey: SYLIEQPXLCNFKC-UHFFFAOYSA-N
• INCHI: 1S/C13H8N2O3/c16-15(17)10-5-6-12-9(7-10)8-14-11-3-1-2-4-13(11)18-12/h1-8H
• Peso molecular: 240.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazepines
      • Subclass Dibenzoxazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazepines
• Subclass: Dibenzoxazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzoxazepines
• Alternative Parents: Diarylethers Nitroaromatic compounds Benzenoids Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic salts Organic oxides Imines Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzoxazepine - Diaryl ether - Nitroaromatic compound - Benzenoid - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Oxacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Imine - Organic salt - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dibenzoxazepines. These are compounds containing a dibenzoxazepine moiety, which consists of two benzene connected by an oxazepine ring.
• 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: 240.210 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 240.053 Da
• Monoisotopic Mass: 240.053 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 353.000
• 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