Free Chemical Databases
-
[Synonyms]
CBMicro_048283
NCIOpen2_005921
Oprea1_529891
[Structure]
[ Properties Computed from Structure]
Molecular Weight 242.2301 [g/mol] Molecular Formula C13H10N2O3 XLogP 1.7 H-Bond Donor 1 H-Bond Acceptor 4 Rotatable Bond Count 3 Tautomer Count 3 Exact Mass 242.069142 MonoIsotopic Mass 242.069142 Topological Polar Surface Area 79.2 Heavy Atom Count 18 Formal Charge 0 Complexity 458 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: ethyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
Canonical SMILES: CCOC(=O)C(=C1C2=CC=CC=C2NC1=O)C#N
InChI: InChI=1/C13H10N2O3/c1-2-18-13(17)9(7-14)11-8-5-3-4-6-10(8)15-12(11)16/
h3-6H,2H2,1H3,(H,15,16)/f/h15H
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