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Home > Nitro Compounds > 75655-58-2
75655-58-2 | 2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole
CAS No: 75655-58-2 Catalog No: AG00IS4I MDL No:MFCD00106887
Product Description
Catalog Number:
AG00IS4I
Chemical Name:
2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole
CAS Number:
75655-58-2
Molecular Formula:
C12H13N3O3
Molecular Weight:
247.2499
MDL Number:
MFCD00106887
IUPAC Name:
2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole
InChI:
InChI=1S/C12H13N3O3/c1-12(2,3)11-14-13-10(18-11)8-5-4-6-9(7-8)15(16)17/h4-7H,1-3H3
InChI Key:
QPPURQMJPACJCL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1)c1nnc(o1)C(C)(C)C
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:
2.9
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