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Home > Nitro Compounds > 1596-52-7
1596-52-7 | Quinoline, 4,6-dinitro-, 1-oxide
CAS No: 1596-52-7 Catalog No: AG001R8A MDL No:
Product Description
Catalog Number:
AG001R8A
Chemical Name:
Quinoline, 4,6-dinitro-, 1-oxide
CAS Number:
1596-52-7
Molecular Formula:
C9H5N3O5
Molecular Weight:
235.1531
IUPAC Name:
4,6-dinitro-1-oxidoquinolin-1-ium
InChI:
InChI=1S/C9H5N3O5/c13-10-4-3-9(12(16)17)7-5-6(11(14)15)1-2-8(7)10/h1-5H
InChI Key:
QERNYYPEFOVKMT-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc2c(c1)c(cc[n+]2[O-])[N+](=O)[O-]
Properties
Complexity:
326
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.023g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
235.155g/mol
Monoisotopic Mass:
235.023g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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