1.0 2010-04-08 22:14:15 UTC 2015-07-21 06:34:43 UTC FDB019291 2,3,6,7-Tetrahydrocyclopent[b]azepin-8(1H)-one Proline-specific Maillard product 2,3,6,7-tetrahydro-cyclopent[b]azepin-8(1H)-one 2,3,6,7-tetrahydrocyclopenta[b]azepin-8(1H)-one C9H11NO 149.1897 149.084063979 1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-one 1H,2H,3H,6H,7H-cyclopenta[b]azepin-8-one 97826-65-8 O=C1CCC2=C1NCCC=C2 InChI=1S/C9H11NO/c11-8-5-4-7-3-1-2-6-10-9(7)8/h1,3,10H,2,4-6H2 HGKSXIDVUZUHNI-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 0.81 ALOGPS logs -1.18 ALOGPS solubility 9.89e+00 g/l ALOGPS logp 0.62 ChemAxon pka_strongest_basic 4.09 ChemAxon iupac 1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-one ChemAxon average_mass 149.1897 ChemAxon mono_mass 149.084063979 ChemAxon smiles O=C1CCC2=C1NCCC=C2 ChemAxon formula C9H11NO ChemAxon inchi InChI=1S/C9H11NO/c11-8-5-4-7-3-1-2-6-10-9(7)8/h1,3,10H,2,4-6H2 ChemAxon inchikey HGKSXIDVUZUHNI-UHFFFAOYSA-N ChemAxon polar_surface_area 29.1 ChemAxon refractivity 46.01 ChemAxon polarizability 16.23 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8240 Specdb::MsIr 8241 Specdb::MsIr 8242 Specdb::CMs 13444 Specdb::CMs 165317 Specdb::MsMs 84843 Specdb::MsMs 84844 Specdb::MsMs 84845 Specdb::MsMs 146799 Specdb::MsMs 146800 Specdb::MsMs 146801 Specdb::MsMs 2693342 Specdb::MsMs 2693343 Specdb::MsMs 2693344 Specdb::MsMs 2984840 Specdb::MsMs 2984841 Specdb::MsMs 2984842 Specdb::NmrOneD 34282 Specdb::NmrOneD 34283 Specdb::NmrOneD 34284 Specdb::NmrOneD 34285 Specdb::NmrOneD 34286 Specdb::NmrOneD 34287 Specdb::NmrOneD 34288 Specdb::NmrOneD 34289 Specdb::NmrOneD 34290 Specdb::NmrOneD 34291 Specdb::NmrOneD 34292 Specdb::NmrOneD 34293 Specdb::NmrOneD 34294 Specdb::NmrOneD 34295 Specdb::NmrOneD 34296 Specdb::NmrOneD 34297 Specdb::NmrOneD 34298 Specdb::NmrOneD 34299 Specdb::NmrOneD 34300 Specdb::NmrOneD 34301 HMDB39662 #<Reference:0x000055ce32394a58>