1，1-dimethoxy-3-nitropropane , CAS No.72447-81-5

CAS: 72447-81-5 Cat. No.: D709370 Peso molecular: 149.15 PubChem CID: 4913072

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 0.3

Nombres e identificadores

• Sonrisas canónicas: COC(CC[N+](=O)[O-])OC
• IUPAC Name: 1,1-dimethoxy-3-nitropropane
• InChIKey: MOKDVDXMMSCFHC-UHFFFAOYSA-N
• INCHI: 1S/C5H11NO4/c1-9-5(10-2)3-4-6(7)8/h5H,3-4H2,1-2H3
• Isómeros SMILES: COC(CC[N+](=O)[O-])OC
• PubChem CID: 4913072
• Peso molecular: 149.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Clase Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Clase: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: C-nitro compounds
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as c-nitro compounds. These are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
• 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: 149.150 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 149.069 Da
• Monoisotopic Mass: 149.069 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 96.300
• 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