1.0 2010-04-08 22:14:16 UTC 2015-07-21 06:34:50 UTC FDB019311 2,3,4,5,6,7-Hexahydro-7-methylcyclopent[b]azepin-8(1H)-one Proline-derived Maillard product 2,3,4,5,6,7-Hexahydro-7-methylcyclopent[b]azepin-8(1H)-one C10H15NO 165.2322 165.115364107 7-methyl-1H,2H,3H,4H,5H,6H,7H,8H-cyclopenta[b]azepin-8-one 7-methyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]azepin-8-one 97826-66-9 CC1CC2=C(NCCCC2)C1=O InChI=1S/C10H15NO/c1-7-6-8-4-2-3-5-11-9(8)10(7)12/h7,11H,2-6H2,1H3 RYGXXXQBRORLIJ-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 1.29 ALOGPS logs -1.56 ALOGPS solubility 4.60e+00 g/l ALOGPS melting_point Mp 61-63° logp 1.52 ChemAxon pka_strongest_basic 4.25 ChemAxon iupac 7-methyl-1H,2H,3H,4H,5H,6H,7H,8H-cyclopenta[b]azepin-8-one ChemAxon average_mass 165.2322 ChemAxon mono_mass 165.115364107 ChemAxon smiles CC1CC2=C(NCCCC2)C1=O ChemAxon formula C10H15NO ChemAxon inchi InChI=1S/C10H15NO/c1-7-6-8-4-2-3-5-11-9(8)10(7)12/h7,11H,2-6H2,1H3 ChemAxon inchikey RYGXXXQBRORLIJ-UHFFFAOYSA-N ChemAxon polar_surface_area 29.1 ChemAxon refractivity 49.47 ChemAxon polarizability 18.96 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10584 Specdb::CMs 157781 Specdb::MsIr 8274 Specdb::MsIr 8275 Specdb::MsIr 8276 Specdb::MsMs 70803 Specdb::MsMs 70804 Specdb::MsMs 70805 Specdb::MsMs 129360 Specdb::MsMs 129361 Specdb::MsMs 129362 Specdb::MsMs 2299317 Specdb::MsMs 2299318 Specdb::MsMs 2299319 Specdb::MsMs 2639590 Specdb::MsMs 2639591 Specdb::MsMs 2639592 Specdb::NmrOneD 34602 Specdb::NmrOneD 34603 Specdb::NmrOneD 34604 Specdb::NmrOneD 34605 Specdb::NmrOneD 34606 Specdb::NmrOneD 34607 Specdb::NmrOneD 34608 Specdb::NmrOneD 34609 Specdb::NmrOneD 34610 Specdb::NmrOneD 34611 Specdb::NmrOneD 34612 Specdb::NmrOneD 34613 Specdb::NmrOneD 34614 Specdb::NmrOneD 34615 Specdb::NmrOneD 34616 Specdb::NmrOneD 34617 Specdb::NmrOneD 34618 Specdb::NmrOneD 34619 Specdb::NmrOneD 34620 Specdb::NmrOneD 34621 HMDB39682 #<Reference:0x000055ce300f8850>