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89612-25-9 | 1,2,4-Oxadiazole, 3-(4-bromo-2,6-dimethylphenyl)-5-(1-methylethyl)-
CAS No: 89612-25-9 Catalog No: AG003X3N MDL No:
Product Description
Catalog Number:
AG003X3N
Chemical Name:
1,2,4-Oxadiazole, 3-(4-bromo-2,6-dimethylphenyl)-5-(1-methylethyl)-
CAS Number:
89612-25-9
Molecular Formula:
C13H15BrN2O
Molecular Weight:
295.1750
IUPAC Name:
3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole
InChI:
InChI=1S/C13H15BrN2O/c1-7(2)13-15-12(16-17-13)11-8(3)5-10(14)6-9(11)4/h5-7H,1-4H3
InChI Key:
XKPMHIUJCNHEBI-UHFFFAOYSA-N
SMILES:
Brc1cc(C)c(c(c1)C)c1noc(n1)C(C)C
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.037g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
295.18g/mol
Monoisotopic Mass:
294.037g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
38.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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