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114124-02-6 | Isoquinoline, 6,7-dimethoxy-5,8-dinitro-
CAS No: 114124-02-6 Catalog No: AG000ANA MDL No:
Product Description
Catalog Number:
AG000ANA
Chemical Name:
Isoquinoline, 6,7-dimethoxy-5,8-dinitro-
CAS Number:
114124-02-6
Molecular Formula:
C11H9N3O6
Molecular Weight:
279.2057
IUPAC Name:
6,7-dimethoxy-5,8-dinitroisoquinoline
InChI:
InChI=1S/C11H9N3O6/c1-19-10-8(13(15)16)6-3-4-12-5-7(6)9(14(17)18)11(10)20-2/h3-5H,1-2H3
InChI Key:
BATYLGNGWPFJGI-UHFFFAOYSA-N
SMILES:
COc1c(OC)c([N+](=O)[O-])c2c(c1[N+](=O)[O-])cncc2
Properties
Complexity:
381
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.049g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
279.208g/mol
Monoisotopic Mass:
279.049g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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