3,7-Diaza-bicyclo[3.3.1]nonane-2,4,6,8-tetraone , CAS No.4889-98-9

CAS: 4889-98-9 Cat. No.: D985513 Molecular Weight: 182.130

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C2C(=O)NC(=O)C1C(=O)NC2=O
• IUPAC Name: 3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
• InChIKey: GYVWSEJMJPHQKM-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2O4/c10-4-2-1-3(6(12)8-4)7(13)9-5(2)11/h2-3H,1H2,(H,8,10,12)(H,9,11,13)
• Molecular Weight: 182.130

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinediones
• Alternative Parents: Delta lactams 1,3-dicarbonyl compounds N-unsubstituted carboxylic acid imides Dicarboximides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperidinedione - Delta-lactam - 1,3-dicarbonyl compound - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Lactam - Carboxylic acid derivative - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinediones. These are compounds containing a piperidine ring which bears two ketones.
• 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: 182.130 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 182.033 Da
• Monoisotopic Mass: 182.033 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 275.000
• 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