1.0 2010-04-08 22:05:47 UTC 2020-02-24 19:10:45 UTC FDB003402 5-Oxo-2(5H)-isoxazolepropanenitrile Constituent of Pisum sativum (peas). 5-Oxo-2(5H)-isoxazolepropanenitrile is found in pulses and common pea. 2-(2-Cyanoethyl)-3-isoxazolin-5-one 2-(2-Cyanoethyl)isoxazolin-5-one 2(5H)-Isoxazolepropanenitrile, 5-oxo- 4-methoxylonchocarpin 5-Oxo-2(5H)-isoxazolepropanenitrile, 9CI C6H6N2O2 138.124 138.042927446 3-(5-oxo-2,5-dihydro-1,2-oxazol-2-yl)propanenitrile 3-(5-oxo-1,2-oxazol-2-yl)propanenitrile 51580-99-5 O=C1ON(CCC#N)C=C1 InChI=1S/C6H6N2O2/c7-3-1-4-8-5-2-6(9)10-8/h2,5H,1,4H2 DNSSEQBYSHSUGR-UHFFFAOYSA-N belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively. Isoxazoles Organic compounds Organoheterocyclic compounds Azoles Isoxazoles Aromatic heteromonocyclic compounds Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Nitriles Organic oxides Organooxygen compounds Organopnictogen compounds Oxacyclic compounds Vinylogous amides Aromatic heteromonocyclic compound Azacycle Carbonitrile Heteroaromatic compound Hydrocarbon derivative Isoxazole Nitrile Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Vinylogous amide logp 0.17 ALOGPS logs -0.75 ALOGPS solubility 2.43e+01 g/l ALOGPS logp -0.36 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 3-(5-oxo-2,5-dihydro-1,2-oxazol-2-yl)propanenitrile ChemAxon average_mass 138.124 ChemAxon mono_mass 138.042927446 ChemAxon smiles O=C1ON(CCC#N)C=C1 ChemAxon formula C6H6N2O2 ChemAxon inchi InChI=1S/C6H6N2O2/c7-3-1-4-8-5-2-6(9)10-8/h2,5H,1,4H2 ChemAxon inchikey DNSSEQBYSHSUGR-UHFFFAOYSA-N ChemAxon polar_surface_area 53.33 ChemAxon refractivity 33.74 ChemAxon polarizability 12.87 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4388 Specdb::MsIr 4389 Specdb::CMs 21606 Specdb::CMs 170612 Specdb::MsMs 82299 Specdb::MsMs 82300 Specdb::MsMs 82301 Specdb::MsMs 143619 Specdb::MsMs 143620 Specdb::MsMs 143621 Specdb::MsMs 2678659 Specdb::MsMs 2678660 Specdb::MsMs 2678661 Specdb::MsMs 3030086 Specdb::MsMs 3030087 Specdb::MsMs 3030088 Specdb::NmrOneD 18642 Specdb::NmrOneD 18643 Specdb::NmrOneD 18644 Specdb::NmrOneD 18645 Specdb::NmrOneD 18646 Specdb::NmrOneD 18647 Specdb::NmrOneD 18648 Specdb::NmrOneD 18649 Specdb::NmrOneD 18650 Specdb::NmrOneD 18651 Specdb::NmrOneD 18652 Specdb::NmrOneD 18653 Specdb::NmrOneD 18654 Specdb::NmrOneD 18655 Specdb::NmrOneD 18656 Specdb::NmrOneD 18657 Specdb::NmrOneD 18658 Specdb::NmrOneD 18659 Specdb::NmrOneD 18660 Specdb::NmrOneD 18661 HMDB31338 #<Reference:0x000055ce32583558> Common pea Type 1 specific Pisum sativum 3888 Pulses Unknown generic