2-Cyano-N-(methylcarbamoyl)acetamide - ≥97% , CAS No.6972-77-6

CAS: 6972-77-6 Cat. No.: C694772 EC Number: 230-212-0 PubChem CID: 81447

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CNC(=O)NC(=O)CC#N
• IUPAC Name: 2-cyano-N-(methylcarbamoyl)acetamide
• InChIKey: JUFPKJMSAUDBBT-UHFFFAOYSA-N
• INCHI: 1S/C5H7N3O2/c1-7-5(10)8-4(9)2-3-6/h2H2,1H3,(H2,7,8,9,10)
• Isomeric SMILES: CNC(=O)NC(=O)CC#N
• Alternate CAS: 6972-77-6
• PubChem CID: 81447
• NSC Number: 62581

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic carbonic acids and derivatives
      • Subclass Ureas
        • Level5 Ureides
          • Level6 N-acyl ureas

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic carbonic acids and derivatives
• Subclass: Ureas
• Intermediate Tree Nodes: Ureides
• Direct Parent: N-acyl ureas
• Alternative Parents: Dicarboximides Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl urea - Dicarboximide - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl ureas. These are compounds containing an urea bearing a N-acyl group.
• 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: 141.130 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 141.054 Da
• Monoisotopic Mass: 141.054 Da
• Topological Polar Surface Area: 82.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 190.000
• 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