1.0 2010-04-08 22:14:05 UTC 2019-11-26 03:16:59 UTC FDB019020 3-Isoxazolidinone Isolated from seedlings of Canavalia ensiformis (jack bean). 3-Isoxazolidinone is found in pulses. 3-Isoxazolidone C3H5NO2 87.0773 87.032028409 1,2-oxazolidin-3-one 1,2-oxazolidin-3-one 1192-07-0 O=C1CCON1 InChI=1S/C3H5NO2/c5-3-1-2-6-4-3/h1-2H2,(H,4,5) QXDOFVVNXBGLKK-UHFFFAOYSA-N belongs to the class of organic compounds known as oxazolidinones. Oxazolidinones are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group. Oxazolidinones Organic compounds Organoheterocyclic compounds Azolidines Oxazolidines Aliphatic heteromonocyclic compounds Azacyclic compounds Carbonyl compounds Carboxylic acids and derivatives Hydrocarbon derivatives Isoxazolidines Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Aliphatic heteromonocyclic compound Azacycle Carbonyl group Carboxylic acid derivative Hydrocarbon derivative Isoxazolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxazolidinone logp -1.54 ALOGPS logs 0.93 ALOGPS solubility 7.39e+02 g/l ALOGPS melting_point Mp 70° logp -0.72 ChemAxon pka_strongest_acidic 8.46 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 1,2-oxazolidin-3-one ChemAxon average_mass 87.0773 ChemAxon mono_mass 87.032028409 ChemAxon smiles O=C1CCON1 ChemAxon formula C3H5NO2 ChemAxon inchi InChI=1S/C3H5NO2/c5-3-1-2-6-4-3/h1-2H2,(H,4,5) ChemAxon inchikey QXDOFVVNXBGLKK-UHFFFAOYSA-N ChemAxon polar_surface_area 38.33 ChemAxon refractivity 18.85 ChemAxon polarizability 7.61 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14667 Specdb::CMs 168747 Specdb::MsIr 8149 Specdb::MsIr 8150 Specdb::MsIr 8151 Specdb::NmrOneD 33042 Specdb::NmrOneD 33043 Specdb::NmrOneD 33044 Specdb::NmrOneD 33045 Specdb::NmrOneD 33046 Specdb::NmrOneD 33047 Specdb::NmrOneD 33048 Specdb::NmrOneD 33049 Specdb::NmrOneD 33050 Specdb::NmrOneD 33051 Specdb::NmrOneD 33052 Specdb::NmrOneD 33053 Specdb::NmrOneD 33054 Specdb::NmrOneD 33055 Specdb::NmrOneD 33056 Specdb::NmrOneD 33057 Specdb::NmrOneD 33058 Specdb::NmrOneD 33059 Specdb::NmrOneD 33060 Specdb::NmrOneD 33061 Specdb::MsMs 105663 Specdb::MsMs 105664 Specdb::MsMs 105665 Specdb::MsMs 172209 Specdb::MsMs 172210 Specdb::MsMs 172211 Specdb::MsMs 2324212 Specdb::MsMs 2324213 Specdb::MsMs 2324214 Specdb::MsMs 2611007 Specdb::MsMs 2611008 Specdb::MsMs 2611009 HMDB39426 #<Reference:0x000055ce327af778> Pulses Unknown generic