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Home > Nitro Compounds > 29328-68-5
29328-68-5 | Quinoline, 6-methyl-, compd. with 1,3,5-trinitrobenzene (1:1)
CAS No: 29328-68-5 Catalog No: AG002Y1D MDL No:
Product Description
Catalog Number:
AG002Y1D
Chemical Name:
Quinoline, 6-methyl-, compd. with 1,3,5-trinitrobenzene (1:1)
CAS Number:
29328-68-5
Molecular Formula:
C16H12N4O6
Molecular Weight:
356.2897
IUPAC Name:
6-methylquinoline;1,3,5-trinitrobenzene
InChI:
InChI=1S/C10H9N.C6H3N3O6/c1-8-4-5-10-9(7-8)3-2-6-11-10;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h2-7H,1H3;1-3H
InChI Key:
KAAIXBXKYCLFBF-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-].Cc1ccc2c(c1)cccn2
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
356.076g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
356.294g/mol
Monoisotopic Mass:
356.076g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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