1.0 2010-04-08 22:09:59 UTC 2018-05-28 23:33:54 UTC FDB012099 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione Potential food contaminant arising from the metabolism of Captan <ht>CXH76-I</ht>. &laquo;delta&raquo;4-Tetrahydrophthalimide 1,2,3,6-Tetrahydrophthalimide 1,2,5,6-Tetrahydrophthalimide 1H-Isoindole-1,3(2H)-dione, 3-alpha,4,7,7-alpha-tetrahydro- 1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro- 1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-, cis- 3-alpha,4,7,7-alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione 3a,4,7,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione 3a,4,7,7a-Tetrahydro-cis-1H-isoindole-1,3(2H)-dione 3a,4,7,7a-Tetrahydro-isoindole-1,3-dione 4-Cyclohexene-1,2-dicarboximide 4-Cyclohexene-1,2-dicarboximide, cis- cis-4-Cyclohexene-1,2-dicarboximide delta(4)-Tetrahydrophthalimide delta(sup 4)-Tetrahydrophthalimide Isoindole-1,3-dione, 3a,4,7, 7a-tetrahydro- Isoindole-1,3-dione, 3a,4,7,7a-tetrahydro- Laquo deltaraquo 4-tetrahydrophthalimide Tetrahydrophthalic acid imide Tetrahydrophthalimide Tetrahydrophthalimide (van) C8H9NO2 151.1626 151.063328537 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione 3a,4,7,7a-tetrahydro-2H-isoindole-1,3-dione 85-40-5 O=C1NC(=O)C2CC=CCC12 InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11) CIFFBTOJCKSRJY-UHFFFAOYSA-N belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Isoindolones Organic compounds Organoheterocyclic compounds Isoindoles and derivatives Isoindolines Aliphatic heteropolycyclic compounds Azacyclic compounds Carbonyl compounds Dicarboximides Hydrocarbon derivatives Isoindoles Lactams N-unsubstituted carboxylic acid imides Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrrolidine-2-ones 2-pyrrolidone Aliphatic heteropolycyclic compound Azacycle Carbonyl group Carboxylic acid derivative Carboxylic acid imide Carboxylic acid imide, n-unsubstituted Dicarboximide Hydrocarbon derivative Isoindole Isoindolone Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrolidine Pyrrolidone logp 1.00 ALOGPS logs -0.69 ALOGPS solubility 3.08e+01 g/l ALOGPS logp 0.16 ChemAxon pka_strongest_acidic 10.42 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione ChemAxon average_mass 151.1626 ChemAxon mono_mass 151.063328537 ChemAxon smiles O=C1NC(=O)C2CC=CCC12 ChemAxon formula C8H9NO2 ChemAxon inchi InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11) ChemAxon inchikey CIFFBTOJCKSRJY-UHFFFAOYSA-N ChemAxon polar_surface_area 46.17 ChemAxon refractivity 39.95 ChemAxon polarizability 14.96 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13190 Specdb::CMs 126771 Specdb::CMs 130717 Specdb::CMs 138451 Specdb::MsMs 81528 Specdb::MsMs 81529 Specdb::MsMs 81530 Specdb::MsMs 142650 Specdb::MsMs 142651 Specdb::MsMs 142652 Specdb::MsMs 2717814 Specdb::MsMs 2717815 Specdb::MsMs 2717816 Specdb::MsMs 2963706 Specdb::MsMs 2963707 Specdb::MsMs 2963708 Specdb::NmrOneD 123558 Specdb::NmrOneD 123559 Specdb::NmrOneD 123560 Specdb::NmrOneD 123561 Specdb::NmrOneD 123562 Specdb::NmrOneD 123563 Specdb::NmrOneD 123564 Specdb::NmrOneD 123565 Specdb::NmrOneD 123566 Specdb::NmrOneD 123567 Specdb::NmrOneD 123568 Specdb::NmrOneD 123569 Specdb::NmrOneD 123570 Specdb::NmrOneD 123571 Specdb::NmrOneD 123572 Specdb::NmrOneD 123573 Specdb::NmrOneD 123574 Specdb::NmrOneD 123575 Specdb::NmrOneD 123576 Specdb::NmrOneD 123577 HMDB33903 #<Reference:0x000055ce32c37ac0>