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Home > Nitro Compounds > 89221-43-2
89221-43-2 | Isoquinoline, 5-methoxy-1,3-dimethyl-, compd. with 2,4,6-trinitrophenol
CAS No: 89221-43-2 Catalog No: AG0043LZ MDL No:
Product Description
Catalog Number:
AG0043LZ
Chemical Name:
Isoquinoline, 5-methoxy-1,3-dimethyl-, compd. with 2,4,6-trinitrophenol
CAS Number:
89221-43-2
Molecular Formula:
C18H16N4O8
Molecular Weight:
416.3416
IUPAC Name:
5-methoxy-1,3-dimethylisoquinoline;2,4,6-trinitrophenol
InChI:
InChI=1S/C12H13NO.C6H3N3O7/c1-8-7-11-10(9(2)13-8)5-4-6-12(11)14-3;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-7H,1-3H3;1-2,10H
InChI Key:
YTHXBPREIIPFCC-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.COc1cccc2c1cc(C)nc2C
Properties
Complexity:
486
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
416.097g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
416.346g/mol
Monoisotopic Mass:
416.097g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
180A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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