4-Oxoadamantane-1-carboxamide , CAS No.155396-16-0

CAS: 155396-16-0 Cat. No.: O1059663 Summenformel: C₁₁H₁₅NO₂ Molekulargewicht: 193.25 PubChem CID: 2843432

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: C1C2CC3CC(C2)(CC1C3=O)C(=O)N
• IUPAC Name: 4-oxoadamantane-1-carboxamide
• InChIKey: WBKQGUVLWVPHQU-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO2/c12-10(14)11-3-6-1-7(4-11)9(13)8(2-6)5-11/h6-8H,1-5H2,(H2,12,14)
• Isomere SMILES: C1C2CC3CC(C2)(CC1C3=O)C(=O)N
• PubChem CID: 2843432
• Molekulargewicht: 193.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Cyclic ketones
            • Ebene7 Adamantanones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Adamantanones
• Alternative Parents: Primary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Adamantanone - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as adamantanones. These are organic compounds containing a ketone group is attached to the adamantane (tricyclo[3.3.1.1]decane) ring.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 193.240 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 193.11 Da
• Monoisotopic Mass: 193.11 Da
• Topological Polar Surface Area: 60.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 305.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1