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116776-72-8

116776-72-8 | 2,1,3-Benzoxadiazole, 5,6-dimethoxy-4-nitro-, 1-oxide

CAS No: 116776-72-8 Catalog No: AG000D77 MDL No:

Product Description

Catalog Number:
AG000D77
Chemical Name:
2,1,3-Benzoxadiazole, 5,6-dimethoxy-4-nitro-, 1-oxide
CAS Number:
116776-72-8
Molecular Formula:
C8H7N3O6
Molecular Weight:
241.1577
IUPAC Name:
5,6-dimethoxy-4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium
InChI:
InChI=1S/C8H7N3O6/c1-15-5-3-4-6(9-17-11(4)14)7(10(12)13)8(5)16-2/h3H,1-2H3
InChI Key:
DNBRBGYEYUYGHO-UHFFFAOYSA-N
SMILES:
COc1cc2[n+]([O-])onc2c(c1OC)[N+](=O)[O-]

Properties

Complexity:
298  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.033g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
241.159g/mol
Monoisotopic Mass:
241.033g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2  

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