5-Methyl-1,3,4-oxadiazol-2(3H)-one - CAS 3069-67-8

Catalog:	BB020689
Product Name:	5-Methyl-1,3,4-oxadiazol-2(3H)-one
CAS:	3069-67-8
Synonyms:	5-methyl-3H-1,3,4-oxadiazol-2-one; 5-methyl-3H-1,3,4-oxadiazol-2-one

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Computed Properties

IUPAC Name:	5-methyl-3H-1,3,4-oxadiazol-2-one
Description:	5-Methyl-1,3,4-oxadiazol-2(3H)-one (CAS# 3069-67-8) is a useful research chemical.
Molecular Weight:	100.08
Molecular Formula:	C3H4N2O2
Canonical SMILES:	CC1=NNC(=O)O1
InChI:	InChI=1S/C3H4N2O2/c1-2-4-5-3(6)7-2/h1H3,(H,5,6)
InChI Key:	NNXROHRFMWHXNH-UHFFFAOYSA-N
Density:	1.55 g/cm³
MDL:	MFCD15143213
LogP:	-0.32870

Publication Number	Title	Priority Date
CN-112430220-A	Substituted benzoyl compound and application thereof	20190826
CN-112142743-A	Heterocyclic compound, preparation method and application thereof in medicine and pharmacology	20190628
WO-2020259584-A1	Heterocyclic compounds for mediating tyrosine kinase 2 activity	20190628
CN-111943931-A	Preparation method of pymetrozine	20190514
US-2021171475-A1	Compounds	20180831

PMID	Publication Date	Title	Journal
18651727	20080814	Synthesis of GABAA receptor agonists and evaluation of their alpha-subunit selectivity and orientation in the GABA binding site	Journal of medicinal chemistry

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Related Functional Groups

Oxadiazole/Thiadiazole

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	129
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	100.027277375
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	100.027277375
Rotatable Bond Count:	0
Topological Polar Surface Area:	50.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2