N-(4-methylphenyl)-3-oxopyrazolidine-1-carboxamide - ≥90% , CAS No.303994-75-4

CAS: 303994-75-4 Cat. No.: N981469 Peso molecular: 219.24 PubChem CID: 1482223

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)NC(=O)N2CCC(=O)N2
• IUPAC Name: N-(4-methylphenyl)-3-oxopyrazolidine-1-carboxamide
• InChIKey: COGQOZBEXNPTGS-UHFFFAOYSA-N
• INCHI: 1S/C11H13N3O2/c1-8-2-4-9(5-3-8)12-11(16)14-7-6-10(15)13-14/h2-5H,6-7H2,1H3,(H,12,16)(H,13,15)
• Isómeros SMILES: CC1=CC=C(C=C1)NC(=O)N2CCC(=O)N2
• PubChem CID: 1482223
• Peso molecular: 219.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Toluenes Pyrazolidinones Semicarbazides Organic carbonic acids and derivatives Carboxylic acid hydrazides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Toluene - Pyrazolidinone - Semicarbazide - Pyrazolidine - Carbonic acid derivative - Carboxylic acid hydrazide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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

Propiedades químicas y físicas

• Peso molecular: 219.240 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 219.101 Da
• Monoisotopic Mass: 219.101 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 285.000
• 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