3-(Nitromethylene)oxetane - ≥95% , CAS No.922500-95-6

CAS: 922500-95-6 Cat. No.: O733343 Peso molecular: 115.09 Número EC: 839-153-0 PubChem CID: 53346596

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1C(=C[N+](=O)[O-])CO1
• IUPAC Name: 3-(nitromethylidene)oxetane
• InChIKey: YYPAYWPSPJDUBG-UHFFFAOYSA-N
• INCHI: 1S/C4H5NO3/c6-5(7)1-4-2-8-3-4/h1H,2-3H2
• Isómeros SMILES: C1C(=C[N+](=O)[O-])CO1
• PubChem CID: 53346596
• Peso molecular: 115.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxetanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxetanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxetanes
• Alternative Parents: C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: C-nitro compound - Oxetane - Organic nitro compound - Dialkyl ether - Ether - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic cation - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oxetanes. These are compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms.
• 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: 115.090 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 115.027 Da
• Monoisotopic Mass: 115.027 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 129.000
• 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