7-Nitro-1,3,5-triazaadamantane , CAS No.14612-28-3

CAS: 14612-28-3 Cat. No.: N1356361 Número EC: 634-308-7 PubChem CID: 535540

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1C2(CN3CN1CN(C2)C3)[N+](=O)[O-]
• IUPAC Name: 7-nitro-1,3,5-triazatricyclo[3.3.1.13,7]decane
• InChIKey: LPPLVTOEOMJNPS-UHFFFAOYSA-N
• INCHI: 1S/C7H12N4O2/c12-11(13)7-1-8-4-9(2-7)6-10(3-7)5-8/h1-6H2
• Isómeros SMILES: C1C2(CN3CN1CN(C2)C3)[N+](=O)[O-]
• CAS alternativo: 14612-28-3
• PubChem CID: 535540
• Términos de entrada MeSH: 7-nitro-1,3,5-triazaadamantane

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitropyrimidines
• Alternative Parents: Diazinanes 1,3,5-triazinanes C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Aminals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Nitropyrimidine - 1,3,5-triazinane - 1,3-diazinane - Triazinane - C-nitro compound - Organic nitro compound - Aminal - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitropyrimidines. These are compounds containing a pyrimidine ring which bears a nitro group. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 184.200 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 184.096 Da
• Monoisotopic Mass: 184.096 Da
• Topological Polar Surface Area: 55.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 220.000
• 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