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89403-89-4 | 1,2,3-Benzotriazin-4(1H)-one, 8-chloro-6-nitro-, 2-oxide
CAS No: 89403-89-4 Catalog No: AG003VT8 MDL No:
Product Description
Catalog Number:
AG003VT8
Chemical Name:
1,2,3-Benzotriazin-4(1H)-one, 8-chloro-6-nitro-, 2-oxide
CAS Number:
89403-89-4
Molecular Formula:
C7H3ClN4O4
Molecular Weight:
242.5761
IUPAC Name:
8-chloro-6-nitro-2-oxido-3H-1,2,3-benzotriazin-2-ium-4-one
InChI:
InChI=1S/C7H3ClN4O4/c8-5-2-3(11(14)15)1-4-6(5)9-12(16)10-7(4)13/h1-2H,(H,9,10,13)
InChI Key:
MJNMDLQBKJRLPG-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(Cl)c2c(c1)c(=O)n[n+]([nH]2)[O-]
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.984g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.575g/mol
Monoisotopic Mass:
241.984g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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