1.0 2010-04-08 22:13:13 UTC 2019-11-26 03:15:00 UTC FDB017651 (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one Constituent of juvenile wheat (Triticum aestivum). (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one is found in wheat and cereals and cereal products. 2-Hydroxy-1,4-benzoxazin-3-one C8H7NO3 165.1461 165.042593095 2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one HBOA OC1OC2=CC=CC=C2NC1=O InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10) VMQBFYRBJKDACN-UHFFFAOYSA-N belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Benzoxazinones Organic compounds Organoheterocyclic compounds Benzoxazines Benzoxazinones Aromatic heteropolycyclic compounds Azacyclic compounds Benzenoids Benzomorpholines Carbonyl compounds Hemiacetals Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Secondary carboxylic acid amides Aromatic heteropolycyclic compound Azacycle Benzenoid Benzomorpholine Benzoxazinone Carbonyl group Carboxamide group Carboxylic acid derivative Hemiacetal Hydrocarbon derivative Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxazinane Secondary carboxylic acid amide an indole derivative benzoxazine lactam lactol logp 0.48 ALOGPS logs -0.54 ALOGPS solubility 4.79e+01 g/l ALOGPS melting_point Mp 207° logp 0.47 ChemAxon pka_strongest_acidic 10.05 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one ChemAxon average_mass 165.1461 ChemAxon mono_mass 165.042593095 ChemAxon smiles OC1OC2=CC=CC=C2NC1=O ChemAxon formula C8H7NO3 ChemAxon inchi InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10) ChemAxon inchikey VMQBFYRBJKDACN-UHFFFAOYSA-N ChemAxon polar_surface_area 58.56 ChemAxon refractivity 42.02 ChemAxon polarizability 15.34 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7894 Specdb::MsIr 7895 Specdb::MsIr 7896 Specdb::CMs 24040 Specdb::CMs 45755 Specdb::CMs 133890 Specdb::CMs 141624 Specdb::MsMs 100911 Specdb::MsMs 100912 Specdb::MsMs 100913 Specdb::MsMs 166377 Specdb::MsMs 166378 Specdb::MsMs 166379 Specdb::MsMs 2273052 Specdb::MsMs 2273053 Specdb::MsMs 2273054 Specdb::MsMs 3068916 Specdb::MsMs 3068917 Specdb::MsMs 3068918 Specdb::NmrOneD 25662 Specdb::NmrOneD 25663 Specdb::NmrOneD 25664 Specdb::NmrOneD 25665 Specdb::NmrOneD 25666 Specdb::NmrOneD 25667 Specdb::NmrOneD 25668 Specdb::NmrOneD 25669 Specdb::NmrOneD 25670 Specdb::NmrOneD 25671 Specdb::NmrOneD 25672 Specdb::NmrOneD 25673 Specdb::NmrOneD 25674 Specdb::NmrOneD 25675 Specdb::NmrOneD 25676 Specdb::NmrOneD 25677 Specdb::NmrOneD 25678 Specdb::NmrOneD 25679 Specdb::NmrOneD 25680 Specdb::NmrOneD 25681 HMDB38318 #<Reference:0x000055ce300de248> Amaranth Type 1 specific Amaranthus 3564 Annual wild rice Type 1 specific Zizania aquatica 75727 Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Bulgur Type 2 specific Cereals and cereal products Unknown generic Common buckwheat Type 1 specific Fagopyrum esculentum 3617 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Flour Type 2 specific Hard wheat Type 1 specific Triticum durum 4567 Millet Type 1 specific Panicum miliaceum 4540 Oat Type 1 specific Avena sativa 4498 Oriental wheat Type 1 specific Triticum turanicum 376534 Quinoa Type 1 specific Chenopodium quinoa 63459 Red rice Type 1 specific Oryza rufipogon 4529 Rice Type 1 specific Oryza sativa 4530 Rye Type 1 specific Secale cereale 4550 Sorghum Type 1 specific Sorghum bicolor 4558 Soy bean Type 1 specific Glycine max 3847 Spelt Type 1 specific Triticum spelta 58933 Tartary buckwheat Type 1 specific Fagopyrum tataricum 62330 Teff Type 1 specific Eragrostis tef 110835 Triticale Type 1 specific X Triticosecale rimpaui Wheat Type 1 specific Triticum 4564 Wild rice Type 1 specific Zizania 15949