2-cyano-N'-phenylacetohydrazide , CAS No.60598-59-6

CAS: 60598-59-6 Cat. No.: C985596 PubChem CID: 12342305

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

C1=CC=C(C=C1)NNC(=O)CC#N

IUPAC Name

2-cyano-N'-phenylacetohydrazide

InChIKey

IYJOWCCDWGQUAO-UHFFFAOYSA-N

INCHI

1S/C9H9N3O/c10-7-6-9(13)12-11-8-4-2-1-3-5-8/h1-5,11H,6H2,(H,12,13)

Isomeri SMILES

C1=CC=C(C=C1)NNC(=O)CC#N

PubChem CID

12342305

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylhydrazines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylhydrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylhydrazines
• Alternative Parents: Carboxylic acid hydrazides Nitriles Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylhydrazine - Carboxylic acid hydrazide - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl 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

Proprietà chimiche e fisiche

• Peso molecolare: 175.190 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 175.075 Da
• Monoisotopic Mass: 175.075 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 212.000
• 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