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1033201-95-4 molecular structure
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3-(4-bromophenyl)-5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazole

ChemBase ID: 291316
Molecular Formular: C12H12BrClN2O
Molecular Mass: 315.59348
Monoisotopic Mass: 313.98215269
SMILES and InChIs

SMILES:
CC(c1nc(c2ccc(Br)cc2)no1)(C)CCl
Canonical SMILES:
ClCC(c1onc(n1)c1ccc(cc1)Br)(C)C
InChI:
InChI=1S/C12H12BrClN2O/c1-12(2,7-14)11-15-10(16-17-11)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3
InChIKey:
WSCTXQWNHOJUMP-UHFFFAOYSA-N

Cite this record

CBID:291316 http://www.chembase.cn/molecule-291316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-bromophenyl)-5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazole
IUPAC Traditional name
3-(4-bromophenyl)-5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazole
Synonyms
3-(4-Bromophenyl)-5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazole
CAS Number
1033201-95-4
MDL Number
MFCD10699657
PubChem SID
180676847
PubChem CID
46738778

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231066 Please log in.
Data Source Data ID
PubChem 46738778 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.0232615  LogD (pH = 7.4) 5.0232615 
Log P 5.0232615  Molar Refractivity 82.6768 cm3
Polarizability 27.664658 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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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