2-Nitro-10,11-dihydrodibenzo[b,f][1,4]oxazepine , CAS No.16398-30-4

CAS: 16398-30-4 Cat. No.: N974172 Molecular Weight: 242.23 PubChem CID: 3781888

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C2=C(C=CC(=C2)[N+](=O)[O-])OC3=CC=CC=C3N1
• IUPAC Name: 8-nitro-5,6-dihydrobenzo[b][1,4]benzoxazepine
• InChIKey: GJLQJZJURLIBTR-UHFFFAOYSA-N
• INCHI: 1S/C13H10N2O3/c16-15(17)10-5-6-12-9(7-10)8-14-11-3-1-2-4-13(11)18-12/h1-7,14H,8H2
• Isomeric SMILES: C1C2=C(C=CC(=C2)[N+](=O)[O-])OC3=CC=CC=C3N1
• PubChem CID: 3781888
• Molecular Weight: 242.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Nitroaromatic compounds Secondary alkylarylamines Aralkylamines Benzenoids Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Nitroaromatic compound - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - C-nitro compound - Organic nitro compound - Organic oxoazanium - Secondary amine - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organic zwitterion - Organic nitrogen compound - Organic oxide - Amine - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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

Chemical and Physical Properties

• Molecular Weight: 242.230 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 242.069 Da
• Monoisotopic Mass: 242.069 Da
• Topological Polar Surface Area: 67.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 318.000
• 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