4H,5H,6H-7lambda5-pyrrolo[1,2-c][1,2,3]oxadiazol-7-ylium-3-olate , CAS No.86477-05-6

CAS: 86477-05-6 Cat. No.: H952725 Molecular Weight: 126.110 EC Number: 977-280-4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC2=C(ON=[N+]2C1)[O-]
• IUPAC Name: 5,6-dihydro-4H-pyrrolo[1,2-c]oxadiazol-7-ium-3-olate
• InChIKey: QIRHBUZYRQSEBZ-UHFFFAOYSA-N
• INCHI: 1S/C5H6N2O2/c8-5-4-2-1-3-7(4)6-9-5/h1-3H2
• Molecular Weight: 126.110

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: 1,2,3-oxadiazoles Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Heteroaromatic compound - 1,2,3-oxadiazole - Oxadiazole - Azole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• 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: 126.110 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 126.043 Da
• Monoisotopic Mass: 126.043 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 120.000
• 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