2-Azido-N-methylacetamide , CAS No.98025-59-3

CAS: 98025-59-3 Cat. No.: A1342517 Formule: C₃H₆N₄O Poids moléculaire: 114.11 Numéro CE: 800-667-5 PubChem CID: 20554443

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Specifications

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Noms et identifiants

• Sourires canoniques: CNC(=O)CN=[N+]=[N-]
• IUPAC Name: 2-azido-N-methylacetamide
• InChIKey: AKGIDMWPOLTCLT-UHFFFAOYSA-N
• INCHI: 1S/C3H6N4O/c1-5-3(8)2-6-7-4/h2H2,1H3,(H,5,8)
• Isomères SMILES: CNC(=O)CN=[N+]=[N-]
• PubChem CID: 20554443
• Poids moléculaire: 114.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Secondary carboxylic acid amides Azo imides Azo compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Azo imide - Azo compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 114.110 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 114.054 Da
• Monoisotopic Mass: 114.054 Da
• Topological Polar Surface Area: 43.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 125.000
• 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