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Home > Nitro Compounds > 89403-86-1
89403-86-1 | 1,2,3-Benzotriazin-4(1H)-one, 6,8-dinitro-, 2-oxide
CAS No: 89403-86-1 Catalog No: AG003VX1 MDL No:
Product Description
Catalog Number:
AG003VX1
Chemical Name:
1,2,3-Benzotriazin-4(1H)-one, 6,8-dinitro-, 2-oxide
CAS Number:
89403-86-1
Molecular Formula:
C7H3N5O6
Molecular Weight:
253.1286
IUPAC Name:
6,8-dinitro-2-oxido-3H-1,2,3-benzotriazin-2-ium-4-one
InChI:
InChI=1S/C7H3N5O6/c13-7-4-1-3(10(14)15)2-5(11(16)17)6(4)8-12(18)9-7/h1-2H,(H,8,9,13)
InChI Key:
UPCCMRJZNBVSPQ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc2c1[nH][n+]([O-])nc2=O)[N+](=O)[O-]
Properties
Complexity:
439
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.008g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
253.13g/mol
Monoisotopic Mass:
253.008g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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