1.0 2010-04-08 22:13:20 UTC 2019-11-26 03:15:17 UTC FDB017821 4-Hydroxy-1H-indole-3-acetonitrile Present in rapeseed and in cooked Brassica vegetables as a glucosinolate dec. product. Formed from 4-Hydroxyindol-3-ylmethyl glucosinolate <ht>LBB03-D</ht>. 4-Hydroxy-1H-indole-3-acetonitrile is found in brassicas. 3-(Cyanomethyl)-4-hydroxyindole 4-Hydroxy-1H-indole-3-acetonitrile C10H8N2O 172.1833 172.063662888 2-(4-hydroxy-1H-indol-3-yl)acetonitrile 2-(4-hydroxy-1H-indol-3-yl)acetonitrile 118573-52-7 OC1=CC=CC2=C1C(CC#N)=CN2 InChI=1S/C10H8N2O/c11-5-4-7-6-12-8-2-1-3-9(13)10(7)8/h1-3,6,12-13H,4H2 RWBSUCOEZMIDSA-UHFFFAOYSA-N belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Hydroxyindoles Organic compounds Organoheterocyclic compounds Indoles and derivatives Hydroxyindoles Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3-alkylindoles Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Nitriles Organooxygen compounds Organopnictogen compounds Substituted pyrroles 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3-alkylindole Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonitrile Heteroaromatic compound Hydrocarbon derivative Hydroxyindole Indole Nitrile Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Substituted pyrrole logp 1.86 ALOGPS logs -2.02 ALOGPS solubility 1.63e+00 g/l ALOGPS logp 1.46 ChemAxon pka_strongest_acidic 9.16 ChemAxon pka_strongest_basic -5.6 ChemAxon iupac 2-(4-hydroxy-1H-indol-3-yl)acetonitrile ChemAxon average_mass 172.1833 ChemAxon mono_mass 172.063662888 ChemAxon smiles OC1=CC=CC2=C1C(CC#N)=CN2 ChemAxon formula C10H8N2O ChemAxon inchi InChI=1S/C10H8N2O/c11-5-4-7-6-12-8-2-1-3-9(13)10(7)8/h1-3,6,12-13H,4H2 ChemAxon inchikey RWBSUCOEZMIDSA-UHFFFAOYSA-N ChemAxon polar_surface_area 59.81 ChemAxon refractivity 49.41 ChemAxon polarizability 17.55 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10478 Specdb::CMs 45834 Specdb::CMs 145876 Specdb::MsMs 100119 Specdb::MsMs 100120 Specdb::MsMs 100121 Specdb::MsMs 165360 Specdb::MsMs 165361 Specdb::MsMs 165362 Specdb::MsMs 2725664 Specdb::MsMs 2725665 Specdb::MsMs 2725666 Specdb::MsMs 2956563 Specdb::MsMs 2956564 Specdb::MsMs 2956565 Specdb::MsIr 7952 Specdb::MsIr 7953 Specdb::MsIr 7954 HMDB38462 #<Reference:0x000055ce331770d0> Brassicas Unknown generic 3705