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Home > Nitro Compounds > 88491-73-0
88491-73-0 | Pyridine, 3-methyl-, compd. with 1,3,5-trinitrobenzene (1:2)
CAS No: 88491-73-0 Catalog No: AG0049AR MDL No:
Product Description
Catalog Number:
AG0049AR
Chemical Name:
Pyridine, 3-methyl-, compd. with 1,3,5-trinitrobenzene (1:2)
CAS Number:
88491-73-0
Molecular Formula:
C18H13N7O12
Molecular Weight:
519.3355
IUPAC Name:
3-methylpyridine;1,3,5-trinitrobenzene
InChI:
InChI=1S/2C6H3N3O6.C6H7N/c2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-6-3-2-4-7-5-6/h2*1-3H;2-5H,1H3
InChI Key:
UBCQXWCTOWALPJ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-].[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-].Cc1cccnc1
Properties
Complexity:
281
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
519.062g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
519.339g/mol
Monoisotopic Mass:
519.062g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
288A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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