1.0 2010-04-08 22:09:41 UTC 2019-11-26 03:05:02 UTC FDB011523 Graveoline Alkaloid from Ruta graveolens (rue). Graveoline is found in herbs and spices. 1-Methyl-2-(3,4-methylenedioxyphenyl)-4(1H)-quinolinone 2-(1,3-Benzodioxol-5-yl)-1-methyl-4(1H)-quinolinone, 9CI Alkaloid from ruta angustifolia plant Foliosine Graveolin Rutamine C17H13NO3 279.29 279.089543287 2-(2H-1,3-benzodioxol-5-yl)-1-methyl-1,4-dihydroquinolin-4-one graveoline 485-61-0 CN1C2=CC=CC=C2C(=O)C=C1C1=CC2=C(OCO2)C=C1 InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3 COBBNRKBTCBWQP-UHFFFAOYSA-N belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Hydroquinolones Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Aromatic heteropolycyclic compounds Acetals Azacyclic compounds Benzenoids Benzodioxoles Heteroaromatic compounds Hydrocarbon derivatives Hydroquinolines Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pyridines and derivatives Vinylogous amides Acetal Aromatic heteropolycyclic compound Azacycle Benzenoid Benzodioxole Dihydroquinoline Dihydroquinolone Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyridine Vinylogous amide Quinazoline alkaloids Quinoline alkaloids quinolines logp 2.60 ALOGPS logs -3.12 ALOGPS solubility 2.10e-01 g/l ALOGPS melting_point Mp 205-205.5° (dimorph.) logp 2.71 ChemAxon pka_strongest_acidic 16.75 ChemAxon pka_strongest_basic 2.04 ChemAxon iupac 2-(2H-1,3-benzodioxol-5-yl)-1-methyl-1,4-dihydroquinolin-4-one ChemAxon average_mass 279.29 ChemAxon mono_mass 279.089543287 ChemAxon smiles CN1C2=CC=CC=C2C(=O)C=C1C1=CC2=C(OCO2)C=C1 ChemAxon formula C17H13NO3 ChemAxon inchi InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3 ChemAxon inchikey COBBNRKBTCBWQP-UHFFFAOYSA-N ChemAxon polar_surface_area 38.77 ChemAxon refractivity 80.7 ChemAxon polarizability 29.6 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21534 Specdb::CMs 149084 Specdb::MsMs 71820 Specdb::MsMs 71821 Specdb::MsMs 71822 Specdb::MsMs 130575 Specdb::MsMs 130576 Specdb::MsMs 130577 Specdb::MsMs 451213 Specdb::MsMs 2756359 Specdb::MsMs 2756360 Specdb::MsMs 2756361 Specdb::MsMs 2953413 Specdb::MsMs 2953414 Specdb::MsMs 2953415 HMDB33480 #<Reference:0x00007f093c021bc8> Herbs and Spices Unknown generic