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89403-92-9 | 1,2,3-Benzotriazine-6-carbonitrile, 1,4-dihydro-4-oxo-, 2-oxide
CAS No: 89403-92-9 Catalog No: AG003VWZ MDL No:
Product Description
Catalog Number:
AG003VWZ
Chemical Name:
1,2,3-Benzotriazine-6-carbonitrile, 1,4-dihydro-4-oxo-, 2-oxide
CAS Number:
89403-92-9
Molecular Formula:
C8H4N4O2
Molecular Weight:
188.1430
IUPAC Name:
2-oxido-4-oxo-3H-1,2,3-benzotriazin-2-ium-6-carbonitrile
InChI:
InChI=1S/C8H4N4O2/c9-4-5-1-2-7-6(3-5)8(13)11-12(14)10-7/h1-3H,(H,10,11,13)
InChI Key:
XZZYBHUCOLSZSG-UHFFFAOYSA-N
SMILES:
N#Cc1ccc2c(c1)c(=O)n[n+]([nH]2)[O-]
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.033g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
188.146g/mol
Monoisotopic Mass:
188.033g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
94A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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