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Home > Nitro Compounds > 100933-81-1
100933-81-1 | 2-butyl-5-(4-nitrophenyl)-1,3,4-oxadiazole
CAS No: 100933-81-1 Catalog No: AG00IO8A MDL No:MFCD06797384
Product Description
Catalog Number:
AG00IO8A
Chemical Name:
2-butyl-5-(4-nitrophenyl)-1,3,4-oxadiazole
CAS Number:
100933-81-1
Molecular Formula:
C12H13N3O3
Molecular Weight:
247.2499
MDL Number:
MFCD06797384
IUPAC Name:
2-butyl-5-(4-nitrophenyl)-1,3,4-oxadiazole
InChI:
InChI=1S/C12H13N3O3/c1-2-3-4-11-13-14-12(18-11)9-5-7-10(8-6-9)15(16)17/h5-8H,2-4H2,1H3
InChI Key:
JJSHJNMZAAFTEH-UHFFFAOYSA-N
SMILES:
CCCCc1nnc(o1)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
274
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:
4
Topological Polar Surface Area:
84.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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