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3069-67-8 molecular structure
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5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-one

ChemBase ID: 286888
Molecular Formular: C3H4N2O2
Molecular Mass: 100.07606
Monoisotopic Mass: 100.02727738
SMILES and InChIs

SMILES:
Cc1n[nH]c(=O)o1
Canonical SMILES:
Cc1n[nH]c(=O)o1
InChI:
InChI=1S/C3H4N2O2/c1-2-4-5-3(6)7-2/h1H3,(H,5,6)
InChIKey:
NNXROHRFMWHXNH-UHFFFAOYSA-N

Cite this record

CBID:286888 http://www.chembase.cn/molecule-286888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-one
IUPAC Traditional name
5-methyl-3H-1,3,4-oxadiazol-2-one
Synonyms
5-Methyl-1,3,4-oxadiazol-2(3H)-one
CAS Number
3069-67-8
MDL Number
MFCD15143213
PubChem SID
180672419
PubChem CID
5323974

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5323974 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.407274  H Acceptors
H Donor LogD (pH = 5.5) -0.1972954 
LogD (pH = 7.4) -0.4438113  Log P -0.19256447 
Molar Refractivity 21.2158 cm3 Polarizability 8.310403 Å3
Polar Surface Area 50.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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