8-(3-chlorostyryl)caffeine

Properties Image MNX_ID MNXM39254 reference chebi:53115 formula C16H15ClN4O2 global charge 0 mol weight 330.775 InChIKey WBWFIUAVMCNYPG-BQYQJAHWSA-N InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+ SMILES CN1C(=O)C2=C(N=C(/C=C/C3=CC=CC(Cl)=C3)N2C)N(C)C1=O MNX internals InChI (mnx) InChI=1/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+ SMILES (mnx) [CH3:1][N:19]1[C:12](/[CH:8]=[CH:7]/[C:10]2=[CH:9][C:11]([Cl:17])=[CH:6][CH:4]=[CH:5]2)=[N:18][C:14]2=[C:13]1[C:15](=[O:22])[N:21]([CH3:3])[C:16](=[O:23])[N:20]2[CH3:2]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0