1.0 2010-04-08 22:14:15 UTC 2025-11-19 02:18:44 UTC FDB019293 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one Proline-derived Maillard product C11H15NO 177.2429 177.115364107 7-ethyl-1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-one 7-ethyl-1H,2H,3H,6H,7H-cyclopenta[b]azepin-8-one 97826-69-2 CCC1CC2=C(NCCC=C2)C1=O InChI=1S/C11H15NO/c1-2-8-7-9-5-3-4-6-12-10(9)11(8)13/h3,5,8,12H,2,4,6-7H2,1H3 PESXRLFXJXVCHS-UHFFFAOYSA-N belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Azepines Organic compounds Organoheterocyclic compounds Azepines Aliphatic heteropolycyclic compounds Azacyclic compounds Dialkylamines Enamines Hydrocarbon derivatives Ketones Organic oxides Organopnictogen compounds Aliphatic heteropolycyclic compound Amine Azacycle Azepine Carbonyl group Enamine Hydrocarbon derivative Ketone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary aliphatic amine Secondary amine logp 1.67 ALOGPS logs -1.74 ALOGPS solubility 3.20e+00 g/l ALOGPS logp 1.6 ChemAxon pka_strongest_basic 4.01 ChemAxon iupac 7-ethyl-1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-one ChemAxon average_mass 177.2429 ChemAxon mono_mass 177.115364107 ChemAxon smiles CCC1CC2=C(NCCC=C2)C1=O ChemAxon formula C11H15NO ChemAxon inchi InChI=1S/C11H15NO/c1-2-8-7-9-5-3-4-6-12-10(9)11(8)13/h3,5,8,12H,2,4,6-7H2,1H3 ChemAxon inchikey PESXRLFXJXVCHS-UHFFFAOYSA-N ChemAxon polar_surface_area 29.1 ChemAxon refractivity 55.18 ChemAxon polarizability 20.31 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22522 Specdb::CMs 157757 Specdb::MsMs 96807 Specdb::MsMs 96808 Specdb::MsMs 96809 Specdb::MsMs 161385 Specdb::MsMs 161386 Specdb::MsMs 161387 Specdb::MsMs 2422251 Specdb::MsMs 2422252 Specdb::MsMs 2422253 Specdb::MsMs 2514079 Specdb::MsMs 2514080 Specdb::MsMs 2514081 Specdb::NmrOneD 34322 Specdb::NmrOneD 34323 Specdb::NmrOneD 34324 Specdb::NmrOneD 34325 Specdb::NmrOneD 34326 Specdb::NmrOneD 34327 Specdb::NmrOneD 34328 Specdb::NmrOneD 34329 Specdb::NmrOneD 34330 Specdb::NmrOneD 34331 Specdb::NmrOneD 34332 Specdb::NmrOneD 34333 Specdb::NmrOneD 34334 Specdb::NmrOneD 34335 Specdb::NmrOneD 34336 Specdb::NmrOneD 34337 Specdb::NmrOneD 34338 Specdb::NmrOneD 34339 Specdb::NmrOneD 34340 Specdb::NmrOneD 34341 Specdb::MsIr 8246 Specdb::MsIr 8247 Specdb::MsIr 8248 HMDB39664 #<Reference:0x000055ce31d2ebc8>