Free Chemical Databases
-
[Synonyms]
NSC168515
[Structure]
[ Properties Computed from Structure]
Molecular Weight 460.157 [g/mol] Molecular Formula C18H20Br2O4 H-Bond Donor 2 H-Bond Acceptor 4 Rotatable Bond Count 0 Tautomer Count 350 Exact Mass 459.970788 MonoIsotopic Mass 457.972834 Topological Polar Surface Area 74.6 Heavy Atom Count 24 Formal Charge 0 Complexity 497 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 2
[ Descriptors Computed from Structure]
IUPAC Name: 2-bromo-3,5,6-trimethylbenzene-1,4-diol;
2-bromo-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Canonical SMILES: CC1=C(C(=C(C(=C1O)C)Br)O)C.CC1=C(C(=O)C(=C(C1=O)C)Br)C
InChI: InChI=1/C9H11BrO2.C9H9BrO2/c2*1-4-5(2)9(12)7(10)6(3)8(4)11/h11-12H,
1-3H3;1-3H3
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