chempirical

Quinocetone

C18H14N2O3CAS 81810-66-4306.32 g/mol

Open in Covalent MOL file
ON+ONO−
AlkeneKetoneTertiary amine

Properties

Molecular formula
C18H14N2O3
Molar mass
306.32 g/mol
Exact mass
306.1004 Da
Melting point
187–188 °C
logP
3.11Crippen estimate
Polar surface area
68.0 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
81810-66-4
SMILES
Cc1c(C(=O)C=Cc2ccccc2)[n+](=O)c2ccccc2n1[O-]
InChIKey
IOKWXGMNRWVQHX-UHFFFAOYSA-N
InChI
InChI=1S/C18H14N2O3/c1-13-18(17(21)12-11-14-7-3-2-4-8-14)20(23)16-10-6-5-9-15(16)19(13)22/h2-12H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 2-Propen-1-one, 1-(3-methyl-1,4-dioxido-2-quinoxalinyl)-3-phenyl-
  • 2-Propen-1-one, 1-(3-methyl-2-quinoxalinyl)-3-phenyl-, N,N′-dioxide
  • 1-(3-Methyl-1,4-dioxido-2-quinoxalinyl)-3-phenyl-2-propen-1-one
  • NSC 621477

Work with Quinocetone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Mequindox13297-17-163 % similar Olaquindox23696-28-851 % similar 4-Phenyl-3-buten-2-one122-57-637 % similar trans-4-Phenyl-3-buten-2-one1896-62-437 % similar (1E,4E)-1,5-Diphenyl-1,4-pentadien-3-one35225-79-736 % similar Cinnamoyl chloride102-92-134 % similar Bis(dibenzylideneacetone)palladium32005-36-034 % similar Tris(dibenzylideneacetone)dipalladium(0)51364-51-334 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook