1.0 2010-04-08 22:14:16 UTC 2015-07-21 06:34:51 UTC FDB019313 2,3,4,5,6,7-Hexahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one Proline-specific Maillard product 2,3,4,5,6,7-Hexahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one C11H17NO 179.2588 179.131014171 6,7-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H-cyclopenta[b]azepin-8-one 6,7-dimethyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]azepin-8-one CC1C(C)C2=C(NCCCC2)C1=O InChI=1S/C11H17NO/c1-7-8(2)11(13)10-9(7)5-3-4-6-12-10/h7-8,12H,3-6H2,1-2H3 BLYRSJVTGQJCQI-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 1.59 ALOGPS logs -1.92 ALOGPS solubility 2.18e+00 g/l ALOGPS logp 1.81 ChemAxon pka_strongest_basic 4.13 ChemAxon iupac 6,7-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H-cyclopenta[b]azepin-8-one ChemAxon average_mass 179.2588 ChemAxon mono_mass 179.131014171 ChemAxon smiles CC1C(C)C2=C(NCCCC2)C1=O ChemAxon formula C11H17NO ChemAxon inchi InChI=1S/C11H17NO/c1-7-8(2)11(13)10-9(7)5-3-4-6-12-10/h7-8,12H,3-6H2,1-2H3 ChemAxon inchikey BLYRSJVTGQJCQI-UHFFFAOYSA-N ChemAxon polar_surface_area 29.1 ChemAxon refractivity 54.01 ChemAxon polarizability 20.85 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14950 Specdb::CMs 148358 Specdb::MsMs 69300 Specdb::MsMs 69301 Specdb::MsMs 69302 Specdb::MsMs 127554 Specdb::MsMs 127555 Specdb::MsMs 127556 Specdb::MsMs 2772524 Specdb::MsMs 2772525 Specdb::MsMs 2772526 Specdb::MsMs 2909330 Specdb::MsMs 2909331 Specdb::MsMs 2909332 Specdb::NmrOneD 34642 Specdb::NmrOneD 34643 Specdb::NmrOneD 34644 Specdb::NmrOneD 34645 Specdb::NmrOneD 34646 Specdb::NmrOneD 34647 Specdb::NmrOneD 34648 Specdb::NmrOneD 34649 Specdb::NmrOneD 34650 Specdb::NmrOneD 34651 Specdb::NmrOneD 34652 Specdb::NmrOneD 34653 Specdb::NmrOneD 34654 Specdb::NmrOneD 34655 Specdb::NmrOneD 34656 Specdb::NmrOneD 34657 Specdb::NmrOneD 34658 Specdb::NmrOneD 34659 Specdb::NmrOneD 34660 Specdb::NmrOneD 34661 HMDB39684 #<Reference:0x000055ce32c3d5d8>