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Home > Nitro Compounds > 142131-19-9
142131-19-9 | 1-Azoniabicyclo[2.2.2]octane, 1-(2,4,6-trinitrophenyl)-
CAS No: 142131-19-9 Catalog No: AG001HU2 MDL No:
Product Description
Catalog Number:
AG001HU2
Chemical Name:
1-Azoniabicyclo[2.2.2]octane, 1-(2,4,6-trinitrophenyl)-
CAS Number:
142131-19-9
Molecular Formula:
C13H15N4O6+
Molecular Weight:
323.2814
IUPAC Name:
1-(2,4,6-trinitrophenyl)-1-azoniabicyclo[2.2.2]octane
InChI:
InChI=1S/C13H15N4O6/c18-14(19)10-7-11(15(20)21)13(12(8-10)16(22)23)17-4-1-9(2-5-17)3-6-17/h7-9H,1-6H2/q+1
InChI Key:
NBHCEPCRXBFLBB-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc(c1[N+]12CCC(CC1)CC2)[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
478
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.099g/mol
Formal Charge:
1
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
323.285g/mol
Monoisotopic Mass:
323.099g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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