1.0 2010-04-08 22:09:17 UTC 2018-05-28 22:24:45 UTC FDB010746 3-Oxo-carbofuran Metabolite of Carbofuran in plants, insects and mammals. 2,2-Dimethyl-7-[[(methylamino)carbonyl]oxy]-3(2H)-benzofuranone, 9CI 3-Ketocarbofuran 3-oxocarbofuran Carbofuran 3-keto Carbofuran-3-keto C12H13NO4 235.2359 235.084457909 1-[(2,2-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid 1-[(2,2-dimethyl-3-oxo-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid 16709-30-1 CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2=O InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15) WXNZYYXXILQTKX-UHFFFAOYSA-N belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Benzofurans Organic compounds Organoheterocyclic compounds Benzofurans Aromatic heteropolycyclic compounds Alkyl aryl ethers Aryl alkyl ketones Benzenoids Carbamate esters Coumarans Hydrocarbon derivatives Organic carbonic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Alkyl aryl ether Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzofuran Carbamic acid ester Carbonic acid derivative Carbonyl group Coumaran Ether Hydrocarbon derivative Ketone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle logp 1.47 ALOGPS logs -2.73 ALOGPS solubility 4.34e-01 g/l ALOGPS melting_point Mp 187-188° logp 2.11 ChemAxon pka_strongest_acidic 3.37 ChemAxon pka_strongest_basic 1.71 ChemAxon iupac 1-[(2,2-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid ChemAxon average_mass 235.2359 ChemAxon mono_mass 235.084457909 ChemAxon smiles CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2=O ChemAxon formula C12H13NO4 ChemAxon inchi InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15) ChemAxon inchikey WXNZYYXXILQTKX-UHFFFAOYSA-N ChemAxon polar_surface_area 68.12 ChemAxon refractivity 60.8 ChemAxon polarizability 23.41 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 443 Specdb::CMs 15653 Specdb::CMs 42958 Specdb::CMs 132023 Specdb::CMs 139757 Specdb::MsMs 55068 Specdb::MsMs 55069 Specdb::MsMs 55070 Specdb::MsMs 111549 Specdb::MsMs 111550 Specdb::MsMs 111551 Specdb::MsMs 2281648 Specdb::MsMs 2281649 Specdb::MsMs 2281650 Specdb::MsMs 3084037 Specdb::MsMs 3084038 Specdb::MsMs 3084039 HMDB32776 #<Reference:0x000055ce32afdbf0>