Free Chemical Databases
-
[Synonyms]
AIDS037532
AIDS-037532
NSC693870
NCI60_033602
2-Quinoxalinecarbonitrile, 3-chloro-6,7-dimethyl-, 1,4-dioxide
[Structure]
[ Properties Computed from Structure]
Molecular Weight 249.65312 [g/mol] Molecular Formula C11H8ClN3O2 H-Bond Donor 0 H-Bond Acceptor 4 Rotatable Bond Count 0 Exact Mass 249.030504 MonoIsotopic Mass 249.030504 Topological Polar Surface Area 70.2 Heavy Atom Count 17 Formal Charge 0 Complexity 439 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 3-chloro-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
Canonical SMILES: CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])Cl)C#N
InChI: InChI=1/C11H8ClN3O2/c1-6-3-8-9(4-7(6)2)15(17)11(12)10(5-13)14(8)16/h3-
4H,1-2H3
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