5,10-Dihydro-2-nitro-11H-dibenzo(b,e)(1,4)diazepin-11-one , CAS No.54255-81-1

CAS: 54255-81-1 Cat. No.: D1307630 Peso molecular: 255.23 PubChem CID: 3821471

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)NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2
• IUPAC Name: 8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
• InChIKey: CHMWFXMDXQDWQR-UHFFFAOYSA-N
• INCHI: 1S/C13H9N3O3/c17-13-9-7-8(16(18)19)5-6-10(9)14-11-3-1-2-4-12(11)15-13/h1-7,14H,(H,15,17)
• Isómeros SMILES: C1=CC=C2C(=C1)NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2
• PubChem CID: 3821471
• Peso molecular: 255.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodiazepines
      • Subclass Dibenzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodiazepines
• Subclass: Dibenzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzodiazepines
• Alternative Parents: 1,4-benzodiazepines Nitroaromatic compounds 1,4-diazepines Benzenoids Primary aromatic amines Vinylogous amides Lactams Amino acids and derivatives Secondary carboxylic acid amides Organic oxoazanium compounds Secondary amines Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organooxygen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzodiazepine - 1,4-benzodiazepine - Nitroaromatic compound - Para-diazepine - Primary aromatic amine - Benzenoid - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Lactam - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Amine - Organic salt - Organic zwitterion - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dibenzodiazepines. These are compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine 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: 255.230 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 255.064 Da
• Monoisotopic Mass: 255.064 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 382.000
• 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