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88474-25-3 | Quinoline, 5-iodo-8-methyl-, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 88474-25-3 Catalog No: AG004AAX MDL No:
Product Description
Catalog Number:
AG004AAX
Chemical Name:
Quinoline, 5-iodo-8-methyl-, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
88474-25-3
Molecular Formula:
C16H11IN4O7
Molecular Weight:
498.1856
IUPAC Name:
5-iodo-8-methylquinoline;2,4,6-trinitrophenol
InChI:
InChI=1S/C10H8IN.C6H3N3O7/c1-7-4-5-9(11)8-3-2-6-12-10(7)8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-6H,1H3;1-2,10H
InChI Key:
LPCCJECXPBOXSA-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.Cc1ccc(c2c1nccc2)I
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
497.967g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
498.189g/mol
Monoisotopic Mass:
497.967g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
171A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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