2-(1-Chloropropan-2-ylidene)hydrazinecarboxamide , CAS No.53646-01-8

CAS: 53646-01-8 Cat. No.: C956727 Molecular Weight: 149.580

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C/C(=N\NC(=O)N)/CCl
• IUPAC Name: [(E)-1-chloropropan-2-ylideneamino]urea
• InChIKey: RJVJMYIGSGZOGT-XVNBXDOJSA-N
• INCHI: 1S/C4H8ClN3O/c1-3(2-5)7-8-4(6)9/h2H2,1H3,(H3,6,8,9)/b7-3+
• Molecular Weight: 149.580

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Hydrazines and derivatives
        • Level5 Semicarbazides
          • Level6 Semicarbazones

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Hydrazines and derivatives
• Intermediate Tree Nodes: Semicarbazides
• Direct Parent: Semicarbazones
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Semicarbazone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as semicarbazones. These are organic compounds containing the semicarbazone functional group, with the general structure R2C=NNHC(=O)NH2.
• 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: 149.580 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 149.036 Da
• Monoisotopic Mass: 149.036 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 134.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1