Free Chemical Databases
-
[Synonyms]
NSC405630
6230-61-1
[Structure]
[ Properties Computed from Structure]
Molecular Weight 334.71454 [g/mol] Molecular Formula C14H11ClN4O4 XLogP 5.5 H-Bond Donor 1 H-Bond Acceptor 6 Rotatable Bond Count 3 Exact Mass 334.046883 MonoIsotopic Mass 334.046883 Topological Polar Surface Area 111 Heavy Atom Count 23 Formal Charge 0 Complexity 468 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: N-[1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
Canonical SMILES: CC(=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C2=CC=C(C=C2)Cl
InChI: InChI=1/C14H11ClN4O4/c1-9(10-2-4-11(15)5-3-10)16-17-13-7-6-12(18(20)21)
8-14(13)19(22)23/h2-8,17H,1H3
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