Name: 3H-1,3,4-oxadiazol-2-one - ≥97% , CAS No.51517-09-0
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Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Azoles
Subclass	Oxadiazoles
Intermediate Tree Nodes	Not available
Direct Parent	1,3,4-oxadiazoles
Alternative Parents	Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Heteroaromatic compound - 1,3,4-oxadiazole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Descripción	This compound belongs to the class of organic compounds known as 1,3,4-oxadiazoles. These are compounds containing an oxadiazole ring with the oxygen and the two nitrogen atoms at positions 1, 3, and 4, respectively.
External Descriptors	Not available
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

Estructura 3D

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	86.050 g/mol
XLogP3	-0.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	86.0116 Da
Monoisotopic Mass	86.0116 Da
Topological Polar Surface Area	50.700 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	97.700
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

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	C1=NNC(=O)O1
IUPAC Name	3H-1,3,4-oxadiazol-2-one
InChIKey	WTSXVIMLKCKWIW-UHFFFAOYSA-N
INCHI	1S/C2H2N2O2/c5-2-4-3-1-6-2/h1H,(H,4,5)
Isómeros SMILES	C1=NNC(=O)O1
CAS alternativo	51517-09-0
PubChem CID	18428992
Términos de entrada MeSH	1,3,4-oxadiazol-2(3H)-one
Peso molecular	86.05

3H-1,3,4-oxadiazol-2-one - ≥97% , CAS No.51517-09-0

Specifications