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Home > Nitro Compounds > 180525-82-0
180525-82-0 | 1,3,4-Oxadiazole, 2-[4-(1,1-dimethylethyl)phenyl]-5-(3,5-dinitrophenyl)-
CAS No: 180525-82-0 Catalog No: AG002229 MDL No:
Product Description
Catalog Number:
AG002229
Chemical Name:
1,3,4-Oxadiazole, 2-[4-(1,1-dimethylethyl)phenyl]-5-(3,5-dinitrophenyl)-
CAS Number:
180525-82-0
Molecular Formula:
C18H16N4O5
Molecular Weight:
368.3434
IUPAC Name:
2-(4-tert-butylphenyl)-5-(3,5-dinitrophenyl)-1,3,4-oxadiazole
InChI:
InChI=1S/C18H16N4O5/c1-18(2,3)13-6-4-11(5-7-13)16-19-20-17(27-16)12-8-14(21(23)24)10-15(9-12)22(25)26/h4-10H,1-3H3
InChI Key:
XYDYPTWPFLGQHJ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])c1nnc(o1)c1ccc(cc1)C(C)(C)C
Properties
Complexity:
525
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
368.112g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
368.349g/mol
Monoisotopic Mass:
368.112g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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