1.0 2010-04-08 22:12:59 UTC 2019-11-26 03:14:34 UTC FDB017265 (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one Identified in sweet corn extracts. (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one is found in cereals and cereal products and fats and oils. C8H7NO4 181.1455 181.037507717 2,7-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one 2,7-dihydroxy-2,4-dihydro-1,4-benzoxazin-3-one OC1OC2=C(NC1=O)C=CC(O)=C2 InChI=1S/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11) HDRDOKTYPONKPM-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 1-hydroxy-2-unsubstituted benzenoids Azacyclic compounds Benzomorpholines Carbonyl compounds Hemiacetals Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Secondary carboxylic acid amides 1-hydroxy-2-unsubstituted benzenoid 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 logp -0.26 ALOGPS logs -0.86 ALOGPS solubility 2.52e+01 g/l ALOGPS logp 0.16 ChemAxon pka_strongest_acidic 9.31 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 2,7-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one ChemAxon average_mass 181.1455 ChemAxon mono_mass 181.037507717 ChemAxon smiles OC1OC2=C(NC1=O)C=CC(O)=C2 ChemAxon formula C8H7NO4 ChemAxon inchi InChI=1S/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11) ChemAxon inchikey HDRDOKTYPONKPM-UHFFFAOYSA-N ChemAxon polar_surface_area 78.79 ChemAxon refractivity 44 ChemAxon polarizability 16.39 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24517 Specdb::CMs 45655 Specdb::CMs 166757 Specdb::MsIr 7799 Specdb::MsIr 7800 Specdb::MsIr 7801 Specdb::MsMs 108921 Specdb::MsMs 108922 Specdb::MsMs 108923 Specdb::MsMs 176247 Specdb::MsMs 176248 Specdb::MsMs 176249 Specdb::MsMs 2666782 Specdb::MsMs 2666783 Specdb::MsMs 2666784 Specdb::MsMs 3011573 Specdb::MsMs 3011574 Specdb::MsMs 3011575 Specdb::NmrOneD 24742 Specdb::NmrOneD 24743 Specdb::NmrOneD 24744 Specdb::NmrOneD 24745 Specdb::NmrOneD 24746 Specdb::NmrOneD 24747 Specdb::NmrOneD 24748 Specdb::NmrOneD 24749 Specdb::NmrOneD 24750 Specdb::NmrOneD 24751 Specdb::NmrOneD 24752 Specdb::NmrOneD 24753 Specdb::NmrOneD 24754 Specdb::NmrOneD 24755 Specdb::NmrOneD 24756 Specdb::NmrOneD 24757 Specdb::NmrOneD 24758 Specdb::NmrOneD 24759 Specdb::NmrOneD 24760 Specdb::NmrOneD 24761 HMDB38054 #<Reference:0x000055ce3229e388> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Fats and oils Unknown generic