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121562-07-0 molecular structure
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3-bromo-5-(propan-2-yl)-1,2,4-oxadiazole

ChemBase ID: 59228
Molecular Formular: C5H7BrN2O
Molecular Mass: 191.02588
Monoisotopic Mass: 189.97417485
SMILES and InChIs

SMILES:
o1c(nc(n1)Br)C(C)C
Canonical SMILES:
CC(c1onc(n1)Br)C
InChI:
InChI=1S/C5H7BrN2O/c1-3(2)4-7-5(6)8-9-4/h3H,1-2H3
InChIKey:
WIDCHCHGUKABLQ-UHFFFAOYSA-N

Cite this record

CBID:59228 http://www.chembase.cn/molecule-59228.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-(propan-2-yl)-1,2,4-oxadiazole
IUPAC Traditional name
3-bromo-5-isopropyl-1,2,4-oxadiazole
Synonyms
3-Bromo-5-isopropyl-1,2,4-oxadiazole
CAS Number
121562-07-0
MDL Number
MFCD17078865
PubChem SID
162063991
PubChem CID
5323963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5323963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0764616  LogD (pH = 7.4) 2.0764616 
Log P 2.0764616  Molar Refractivity 38.4137 cm3
Polarizability 14.08044 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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