Methyl 2,6-dihydroxy-4-quinolinecarboxylate
PubChem CID: 10331015
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| Compound Synonyms | 66416-75-9, Methyl 6-hydroxy-2-oxo-1H-quinoline-4-carboxylate, Methyl 2,6-dihydroxy-4-quinolinecarboxylate, 4-carbomethoxy-6-hydroxy-2-quinolone, Methyl 6-hydroxy-2-oxo-1,2-dihydroquinoline-4-carboxylate, CHEMBL484460, DTXSID20438225, CHEBI:195958 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | COC=O)ccc=O)[nH]cc6ccO)cc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Quinolines and derivatives |
| Description | Alkaloid from the aleurone layer of rice Oryza sativa cv. heugjinmi. Methyl 2,6-dihydroxy-4-quinolinecarboxylate is found in cereals and cereal products. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2N1 |
| Classyfire Subclass | Hydroxyquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 6-hydroxy-2-oxo-1H-quinoline-4-carboxylate |
| Prediction Hob | 1.0 |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Hydroxyquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H9NO4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2[nH]1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMFVSNYOKIVXJO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -3.226 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.342 |
| Synonyms | Methyl 2,6-dihydroxy-4-quinolinecarboxylate, Methyl 2,6-dihydroxycinchoninate, Methyl 2,6-dihydroxy-4-quinolinecarboxylic acid, Methyl 2,6-dihydroxyquinoline-4-carboxylic acid, 4-Carbomethoxy-6-hydroxy-2-quinolone, 4-carbomethoxy-6-hydroxy-2-quinolone |
| Esol Class | Very soluble |
| Functional Groups | c=O, cC(=O)OC, cO, c[nH]c |
| Compound Name | Methyl 2,6-dihydroxy-4-quinolinecarboxylate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 219.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 219.053 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 219.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.5816152 |
| Inchi | InChI=1S/C11H9NO4/c1-16-11(15)8-5-10(14)12-9-3-2-6(13)4-7(8)9/h2-5,13H,1H3,(H,12,14) |
| Smiles | COC(=O)C1=CC(=O)NC2=C1C=C(C=C2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxyquinolines |
| Np Classifier Superclass | Tryptophan alkaloids, Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all