Free Chemical Databases
-
[Synonyms]
NSC522249
29955-41-7
[Structure]
[ Properties Computed from Structure]
Molecular Weight 336.21722 [g/mol] Molecular Formula C11H8N6O7 XLogP 1.2 H-Bond Donor 3 H-Bond Acceptor 9 Rotatable Bond Count 3 Tautomer Count 5 Exact Mass 336.045447 MonoIsotopic Mass 336.045447 Topological Polar Surface Area 186 Heavy Atom Count 24 Formal Charge 0 Complexity 589 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-1,3-diazinane-2,4,
6-trione
Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN=CC2C(=O)NC(=O)NC2=O
InChI: InChI=1/C11H8N6O7/c18-9-6(10(19)14-11(20)13-9)4-12-15-7-2-1-5(16(21)22)
3-8(7)17(23)24/h1-4,6,15H,(H2,13,14,18,19,20)/f/h13-14H
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