2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
PubChem CID: 322636
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| Compound Synonyms | 23520-34-5, HBOA, 2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one, 2-hydroxy-4H-[1,4]benzoxazin-3-one, 2-hydroxy-4H-1,4-benzoxazin-3-one, 2-hydroxy-2H-1,4-benzoxazin-3(4H)-one, 2-Hydroxy-1,4-benzoxazin-3-one, 2H-1,4-Benzoxazin-3(4H)-one, 2-hydroxy-, CHEBI:63559, (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one, 2-Hydroxy-1,4-benzoxazin-3-one (HBOA), NSC280714, 2H-1,4-Benzoxazin-3(4H)-one,2-hydroxy-, SCHEMBL912962, CHEMBL457386, DTXSID00314114, BCP31437, YAA52034, AKOS024287938, NSC-280714, HBOA, 2-Hydroxy-1,4-benzoxazin-3-one, DS-000886, EN300-65795, Q27132690, Z984801448, InChI=1/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10, 817-600-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Deep Smiles | O=CNcccccc6OC%10O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzoxazines |
| Description | 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. |
| Scaffold Graph Node Level | OC1COC2CCCCC2N1 |
| Classyfire Subclass | Benzoxazinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 195.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-4H-1,4-benzoxazin-3-one |
| Class | Benzoxazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoxazinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H7NO3 |
| Scaffold Graph Node Bond Level | O=C1COc2ccccc2N1 |
| Inchi Key | VMQBFYRBJKDACN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 2-Hydroxy-1,4-benzoxazin-3-one, 2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one, HBOA CPD, 2-hydroxy-2h-14-benzoxazin-3(4h)-one, blepharigenin |
| Substituent Name | Benzoxazinone, Benzomorpholine, Benzenoid, Oxazinane, Secondary carboxylic acid amide, Lactam, Hemiacetal, Carboxamide group, Oxacycle, Azacycle, Ether, Carboxylic acid derivative, Carboxylic acid amide, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Esol Class | Very soluble |
| Functional Groups | O=C1NccOC1O |
| Compound Name | 2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one |
| Kingdom | Organic compounds |
| Exact Mass | 165.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 165.043 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 165.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| 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) |
| Smiles | C1=CC=C2C(=C1)NC(=O)C(O2)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoxazinones |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Blepharis Edulis (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16660700