1.0 2016-09-30 22:45:45 UTC 2020-04-22 15:08:08 UTC BMDB0001424 BMDB01424 4-(3-Pyridyl)-3-butenoic acid 4-(3-Pyridyl)-3-butenoate (3E)-4-(Pyridin-3-yl)but-3-enoate C9H9NO2 163.1733 163.063328537 (3E)-4-(pyridin-3-yl)but-3-enoic acid 4-(3-pyridyl)-3-butenoic acid OC(=O)C\C=C\C1=CN=CC=C1 InChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/b3-1+ MHVJWSPYMHAALE-HNQUOIGGSA-N belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridines and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyridine Aromatic heteromonocyclic compounds Solid logp 1.08 ALOGPS logs -1.67 ALOGPS logp 0.11 ChemAxon pka_strongest_acidic 3.92 ChemAxon pka_strongest_basic 4.96 ChemAxon iupac (3E)-4-(pyridin-3-yl)but-3-enoic acid ChemAxon average_mass 163.1733 ChemAxon mono_mass 163.063328537 ChemAxon smiles OC(=O)C\C=C\C1=CN=CC=C1 ChemAxon formula C9H9NO2 ChemAxon inchi InChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/b3-1+ ChemAxon inchikey MHVJWSPYMHAALE-HNQUOIGGSA-N ChemAxon polar_surface_area 50.19 ChemAxon refractivity 45.53 ChemAxon polarizability 16.74 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 1259 Specdb::MsIr 1260 Specdb::MsIr 1261 Specdb::MsMs 310582 Specdb::MsMs 310583 Specdb::MsMs 310584 Specdb::MsMs 355339 Specdb::MsMs 355340 Specdb::MsMs 355341 Specdb::MsMs 2799595 Specdb::MsMs 2799596 Specdb::MsMs 2799597 Specdb::MsMs 2882447 Specdb::MsMs 2882448 Specdb::MsMs 2882449 Specdb::CMs 20021 Specdb::CMs 38068 Specdb::CMs 168504 Specdb::NmrOneD 9302 Specdb::NmrOneD 9303 Specdb::NmrOneD 9304 Specdb::NmrOneD 9305 Specdb::NmrOneD 9306 Specdb::NmrOneD 9307 Specdb::NmrOneD 9308 Specdb::NmrOneD 9309 Specdb::NmrOneD 9310 Specdb::NmrOneD 9311 Specdb::NmrOneD 9312 Specdb::NmrOneD 9313 Specdb::NmrOneD 9314 Specdb::NmrOneD 9315 Specdb::NmrOneD 9316 Specdb::NmrOneD 9317 Specdb::NmrOneD 9318 Specdb::NmrOneD 9319 Specdb::NmrOneD 9320 Specdb::NmrOneD 9321 17216119 FDB022615 5478892 6236