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Home > Nitro Compounds > 13657-99-3
13657-99-3 | Cinnoline, 4-nitro-, 1-oxide
CAS No: 13657-99-3 Catalog No: AG00123A MDL No:
Product Description
Catalog Number:
AG00123A
Chemical Name:
Cinnoline, 4-nitro-, 1-oxide
CAS Number:
13657-99-3
Molecular Formula:
C8H5N3O3
Molecular Weight:
191.1436
IUPAC Name:
4-nitro-1-oxidocinnolin-1-ium
InChI:
InChI=1S/C8H5N3O3/c12-10-7-4-2-1-3-6(7)8(5-9-10)11(13)14/h1-5H
InChI Key:
HEOBQABYEWTBLN-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cn[n+](c2c1cccc2)[O-]
NSC Number:
294846
Properties
Complexity:
230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.033g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
191.146g/mol
Monoisotopic Mass:
191.033g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
84.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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