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Home > Nitro Compounds > 857-91-0
857-91-0 | 2H,6H-1,5,3,7-Dioxadiazocine, tetrahydro-3,7-bis(3-nitrophenyl)-
CAS No: 857-91-0 Catalog No: AG004RMC MDL No:
Product Description
Catalog Number:
AG004RMC
Chemical Name:
2H,6H-1,5,3,7-Dioxadiazocine, tetrahydro-3,7-bis(3-nitrophenyl)-
CAS Number:
857-91-0
Molecular Formula:
C16H16N4O6
Molecular Weight:
360.3214
IUPAC Name:
3,7-bis(3-nitrophenyl)-1,5,3,7-dioxadiazocane
InChI:
InChI=1S/C16H16N4O6/c21-19(22)15-5-1-3-13(7-15)17-9-25-11-18(12-26-10-17)14-4-2-6-16(8-14)20(23)24/h1-8H,9-12H2
InChI Key:
WPTHMDKEVYWVTI-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1)N1COCN(COC1)c1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
444
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
360.107g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
360.326g/mol
Monoisotopic Mass:
360.107g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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