Free Chemical Databases
-
[Synonyms]
NSC99098
[Structure]
[ Properties Computed from Structure]
Molecular Weight 296.27748 [g/mol] Molecular Formula C16H12N2O4 XLogP 2.9 H-Bond Donor 1 H-Bond Acceptor 4 Rotatable Bond Count 2 Tautomer Count 2 Exact Mass 296.079707 MonoIsotopic Mass 296.079707 Topological Polar Surface Area 81.5 Heavy Atom Count 22 Formal Charge 0 Complexity 485 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: 3-[(2-methoxyphenyl)methylidene]-5-nitro-1H-indol-2-one
Canonical SMILES: COC1=CC=CC=C1C=C2C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O
InChI: InChI=1/C16H12N2O4/c1-22-15-5-3-2-4-10(15)8-13-12-9-11(18(20)21)6-7-14
(12)17-16(13)19/h2-9H,1H3,(H,17,19)/f/h17H
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