5-(4-Nitrophenyl)-3H-1,3,4-oxadiazol-2-one - ≥95% , CAS No.41125-77-3

CAS: 41125-77-3 Cat. No.: N184418 Peso molecular: 207.1

GRADE & PURITY ≥95%

Synonyms

US11634391, Compound 107 | 5-(4-NITROPHENYL)-3H-1,3,4-OXADIAZOL-2-ONE | A873132 | Z381026126 | 5-(4-nitrophenyl)-1,3,4-oxadiazol-2(3H)-one | AKOS003383915 | 5-(4-nitrophenyl)-1,3,4-oxadiazol-2-ol | 5-(4-nitrophenyl)-2,3-dihydro-1,3,4-oxadiazol-2-one | EN3

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

US11634391, Compound 107 | 5-(4-NITROPHENYL)-3H-1, 3, 4-OXADIAZOL-2-ONE | A873132 | Z381026126 | 5-(4-nitrophenyl)-1, 3, 4-oxadiazol-2(3H)-one | AKOS003383915 | 5-(4-nitrophenyl)-1, 3, 4-oxadiazol-2-ol | 5-(4-nitrophenyl)-2, 3-dihydro-1, 3, 4-oxadiazol-2-one | EN3

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C2=NNC(=O)O2)[N+](=O)[O-]
• IUPAC Name: 5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one
• InChIKey: ADUFTMJBLYUADS-UHFFFAOYSA-N
• INCHI: 1S/C8H5N3O4/c12-8-10-9-7(15-8)5-1-3-6(4-2-5)11(13)14/h1-4H,(H,10,12)
• Isómeros SMILES: C1=CC(=CC=C1C2=NNC(=O)O2)[N+](=O)[O-]
• Peso molecular: 207.1
• Reaxy-Rn: 217892
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=217892&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Heteroaromatic compounds 1,3,4-oxadiazoles Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Oxacycle - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic salt - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Objetivos asociados (humanos)

NOTUM Tchem Palmitoleoyl-protein carboxylesterase NOTUM (1 Activities)

Discover Target: NOTUM

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 207.140 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 207.028 Da
• Monoisotopic Mass: 207.028 Da
• Topological Polar Surface Area: 96.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 314.000
• 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