1.0 2010-04-08 22:14:31 UTC 2015-07-21 06:37:48 UTC FDB019693 3-(2-Furanylmethyl)-1H-pyrrole Putative proline-derived Maillard product formed in model reactions with proline and ascorbic acid 3-Furfurylpyrrole C9H9NO 147.1739 147.068413915 3-(furan-2-ylmethyl)-1H-pyrrole 3-(furan-2-ylmethyl)-1H-pyrrole 118248-36-5 C(C1=CC=CO1)C1=CNC=C1 InChI=1S/C9H9NO/c1-2-9(11-5-1)6-8-3-4-10-7-8/h1-5,7,10H,6H2 JDTQSHKXSIWHGV-UHFFFAOYSA-N belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. Substituted pyrroles Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Aromatic heteromonocyclic compounds Azacyclic compounds Furans Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Oxacyclic compounds Aromatic heteromonocyclic compound Azacycle Furan Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Substituted pyrrole logp 2.20 ALOGPS logs -1.96 ALOGPS solubility 1.63e+00 g/l ALOGPS logp 2.05 ChemAxon pka_strongest_acidic 17.9 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 3-(furan-2-ylmethyl)-1H-pyrrole ChemAxon average_mass 147.1739 ChemAxon mono_mass 147.068413915 ChemAxon smiles C(C1=CC=CO1)C1=CNC=C1 ChemAxon formula C9H9NO ChemAxon inchi InChI=1S/C9H9NO/c1-2-9(11-5-1)6-8-3-4-10-7-8/h1-5,7,10H,6H2 ChemAxon inchikey JDTQSHKXSIWHGV-UHFFFAOYSA-N ChemAxon polar_surface_area 28.93 ChemAxon refractivity 43.1 ChemAxon polarizability 15.69 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 0 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19019 Specdb::CMs 154510 Specdb::MsIr 8473 Specdb::MsIr 8474 Specdb::MsIr 8475 Specdb::NmrOneD 38022 Specdb::NmrOneD 38023 Specdb::NmrOneD 38024 Specdb::NmrOneD 38025 Specdb::NmrOneD 38026 Specdb::NmrOneD 38027 Specdb::NmrOneD 38028 Specdb::NmrOneD 38029 Specdb::NmrOneD 38030 Specdb::NmrOneD 38031 Specdb::NmrOneD 38032 Specdb::NmrOneD 38033 Specdb::NmrOneD 38034 Specdb::NmrOneD 38035 Specdb::NmrOneD 38036 Specdb::NmrOneD 38037 Specdb::NmrOneD 38038 Specdb::NmrOneD 38039 Specdb::NmrOneD 38040 Specdb::NmrOneD 38041 Specdb::MsMs 308251 Specdb::MsMs 308252 Specdb::MsMs 308253 Specdb::MsMs 352393 Specdb::MsMs 352394 Specdb::MsMs 352395 Specdb::MsMs 3052631 Specdb::MsMs 3052632 Specdb::MsMs 3052633 Specdb::MsMs 3113897 Specdb::MsMs 3113898 Specdb::MsMs 3113899 HMDB40011 #<Reference:0x000055ce3067d960>