Home Nitro Compounds 1004398-30-4
1004398-30-4,MFCD02310126
Catalog No.:AA0001WF
1004398-30-4 | 5-tert-Butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole
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1g
98%
in stock  
$86.00   $60.00
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5g
98%
in stock  
$258.00   $180.00
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Technical Information
Catalog Number:
AA0001WF
Chemical Name:
5-tert-Butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole
CAS Number:
1004398-30-4
Molecular Formula:
C12H13N3O3
Molecular Weight:
247.2499
MDL Number:
MFCD02310126
IUPAC Name:
5-tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole
InChI:
InChI=1S/C12H13N3O3/c1-12(2,3)11-13-10(14-18-11)8-5-4-6-9(7-8)15(16)17/h4-7H,1-3H3
InChI Key:
KYPMVLKLTRSNTQ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1)c1noc(n1)C(C)(C)C
Properties
Computed Properties
 
Complexity:
311  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.096g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.254g/mol
Monoisotopic Mass:
247.096g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
84.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3  

Synonyms
 
1004398-30-4 
5-tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole 
AKOS015838103 
AJ-57227 
CJ-13154 
AX8231226 
TR-000173 
ST24023791 
Z6275 
A-4064 
5-tert-Buty-3-(3-nitrophenyl)-1,2,4-oxadiazole 
I14-25085 
5-(tert-Butyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole 
1,2,4-Oxadiazole, 5-(1,1-dimethylethyl)-3-(3-nitrophenyl)- 
C12H13N3O3 
ZINC07781504 
CID8895470 
AC1PGC37 
ACMC-2097q6 
CTK3J8941 
DTXSID50429262 
ZINC7781504 
ANW-14284 
MFCD02310126 
Literature
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