2-Carbomethoxy-9,10-anthraquinone
PubChem CID: 3146261
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| Compound Synonyms | 2-carbomethoxy-9,10-anthraquinone, methyl 9,10-dioxoanthracene-2-carboxylate, methyl 9,10-dioxo-9,10-dihydroanthracene-2-carboxylate, 32114-48-0, 2-carbomethoxy anthraquinone, SCHEMBL2265496, CHEBI:69535, DTXSID301162957, 9,10-Dioxo-9,10-dihydro-anthracene-2-carboxylic acid methyl ester, STK368197, AKOS005444833, 2-(methoxycarbonyl)-9,10-anthraquinone, Q27137875, methyl 9,10-dihydro-9,10-dioxoanthracene-2-carboxylate, 2-Anthracenecarboxylic acid, 9,10-dihydro-9,10-dioxo-, methyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COC=O)cccccc6)C=O)ccC6=O))cccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthracenecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 9,10-dioxoanthracene-2-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H10O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJFLSBOGTGPZMM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -5.265 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.944 |
| Synonyms | 1,4-dihydroxy-2-carboethoxyanthraquinone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cC(c)=O |
| Compound Name | 2-Carbomethoxy-9,10-anthraquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.2219624 |
| Inchi | InChI=1S/C16H10O4/c1-20-16(19)9-6-7-12-13(8-9)15(18)11-5-3-2-4-10(11)14(12)17/h2-8H,1H3 |
| Smiles | COC(=O)C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients