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Home > Nitro Compounds > 1004398-30-4
1004398-30-4 | 1,2,4-Oxadiazole, 5-(1,1-dimethylethyl)-3-(3-nitrophenyl)-
CAS No: 1004398-30-4 Catalog No: AG0001Z7 MDL No:MFCD02310126
Product Description
Catalog Number:
AG0001Z7
Chemical Name:
1,2,4-Oxadiazole, 5-(1,1-dimethylethyl)-3-(3-nitrophenyl)-
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
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
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