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

CAS: 155396-16-0 Cat. No.: O1059663 Formula: C₁₁H₁₅NO₂ Peso molecolare: 193.25 PubChem CID: 2843432

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: 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)
• Isomeri SMILES: C1C2CC3CC(C2)(CC1C3=O)C(=O)N
• PubChem CID: 2843432
• Peso molecolare: 193.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Adamantanones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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