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256956-42-0 molecular structure
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3-[4-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole

ChemBase ID: 101203
Molecular Formular: C10H9BrN2O
Molecular Mass: 253.09526
Monoisotopic Mass: 251.98982492
SMILES and InChIs

SMILES:
n1c(noc1C)c1ccc(cc1)CBr
Canonical SMILES:
BrCc1ccc(cc1)c1noc(n1)C
InChI:
InChI=1S/C10H9BrN2O/c1-7-12-10(13-14-7)9-4-2-8(6-11)3-5-9/h2-5H,6H2,1H3
InChIKey:
BMXSEDLZMUPKSH-UHFFFAOYSA-N

Cite this record

CBID:101203 http://www.chembase.cn/molecule-101203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole
IUPAC Traditional name
3-[4-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole
Synonyms
3-[4-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole
3-(4-(Bromomethyl)phenyl)-5-methyl-1,2,4-oxadiazole
CAS Number
256956-42-0
MDL Number
MFCD00020808
PubChem SID
162087902
PubChem CID
7164590

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7164590 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0716147  LogD (pH = 7.4) 3.0716147 
Log P 3.0716147  Molar Refractivity 69.3763 cm3
Polarizability 22.026388 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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