8-(hydroxyimino)-2H,3H,6H,7H,8H-[1,4]dioxino[2,3-f]indol-7-one , CAS No.730951-33-4

CAS: 730951-33-4 Cat. No.: H1233974 Molecular Weight: 220.18

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=C3C(=C2)NC(=C3N=O)O
• IUPAC Name: 8-nitroso-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-ol
• InChIKey: ZKVQSXHGEVXVBQ-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O4/c13-10-9(12-14)5-3-7-8(4-6(5)11-10)16-2-1-15-7/h3-4,11,13H,1-2H2
• Molecular Weight: 220.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Indoles Alkyl aryl ethers Para dioxins Benzenoids Pyrrolines Pyrroles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkylamines C-nitroso compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Indole or derivatives - Indole - Alkyl aryl ether - Benzenoid - Para-dioxin - Heteroaromatic compound - Pyrroline - Pyrrole - Organic nitroso compound - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Ether - Secondary aliphatic amine - C-nitroso compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane 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

Chemical and Physical Properties

• Molecular Weight: 220.180 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 220.048 Da
• Monoisotopic Mass: 220.048 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 288.000
• 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