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331989-19-6 molecular structure
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3-(4-bromophenyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole

ChemBase ID: 291319
Molecular Formular: C15H11BrN2O2
Molecular Mass: 331.16404
Monoisotopic Mass: 330.0003896
SMILES and InChIs

SMILES:
COc1ccccc1c1nc(c2ccc(Br)cc2)no1
Canonical SMILES:
COc1ccccc1c1onc(n1)c1ccc(cc1)Br
InChI:
InChI=1S/C15H11BrN2O2/c1-19-13-5-3-2-4-12(13)15-17-14(18-20-15)10-6-8-11(16)9-7-10/h2-9H,1H3
InChIKey:
LHHCNRHXTIQIMJ-UHFFFAOYSA-N

Cite this record

CBID:291319 http://www.chembase.cn/molecule-291319.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-bromophenyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole
IUPAC Traditional name
3-(4-bromophenyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole
Synonyms
3-(4-Bromophenyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole
CAS Number
331989-19-6
MDL Number
MFCD00844838
PubChem SID
180676850
PubChem CID
790083

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231083 Please log in.
Data Source Data ID
PubChem 790083 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7759805  LogD (pH = 7.4) 4.7759805 
Log P 4.7759805  Molar Refractivity 101.2728 cm3
Polarizability 31.231586 Å3 Polar Surface Area 48.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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