1,2-Dihydroxy-3-methylanthraquinone
PubChem CID: 429241
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| Compound Synonyms | 602-63-1, 1,2-DIHYDROXY-3-METHYLANTHRAQUINONE, 1,2-dihydroxy-3-methylanthracene-9,10-dione, 1,2-dihydroxy-3-methyl-anthracene-9,10-dione, MFCD09030524, Methylalizarin, NSC251672, CHEMBL190512, SCHEMBL3182091, 9, 1,2-dihydroxy-3-methyl-, DTXSID80330372, QPAGCTACMMYJIO-UHFFFAOYSA-N, 1,2-dihyroxy-3-methyl anthraquinone, AC1262, AKOS015963922, NSC-251672, CS-12771, SY224692 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | O=Ccccccc6C=O)cc%10cO)ccc6)C))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1,2-dihydroxy-3-methylanthracene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | QPAGCTACMMYJIO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,2-dihydroxy-3-methylanthraquinone, 3-methylalizarin |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | 1,2-Dihydroxy-3-methylanthraquinone |
| Exact Mass | 254.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 254.24 |
| 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 |
| Inchi | InChI=1S/C15H10O4/c1-7-6-10-11(15(19)12(7)16)14(18)9-5-3-2-4-8(9)13(10)17/h2-6,16,19H,1H3 |
| Smiles | CC1=CC2=C(C(=C1O)O)C(=O)C3=CC=CC=C3C2=O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
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