Free Chemical Databases
-
[Synonyms]
NSC186958
[Structure]
[ Properties Computed from Structure]
Molecular Weight 370.40062 [g/mol] Molecular Formula C23H18N2O3 XLogP 4.5 H-Bond Donor 0 H-Bond Acceptor 4 Rotatable Bond Count 6 Tautomer Count 2 Exact Mass 370.131742 MonoIsotopic Mass 370.131742 Topological Polar Surface Area 84 Heavy Atom Count 28 Formal Charge 0 Complexity 578 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 2 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 2-(3-nitrophenyl)-5-oxo-3,5-di(phenyl)pentanenitrile
Canonical SMILES: C1=CC=C(C=C1)C(CC(=O)C2=CC=CC=C2)C(C#N)C3=CC(=CC=C3)[N+](=O)[O-]
InChI: InChI=1/C23H18N2O3/c24-16-22(19-12-7-13-20(14-19)25(27)28)21(17-8-3-1-4-
9-17)15-23(26)18-10-5-2-6-11-18/h1-14,21-22H,15H2
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