6,7-Dimethoxy-2H-1,3-benzodioxole-5-carboxylic acid
PubChem CID: 15559028
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| Compound Synonyms | 22027-56-1, 6,7-dimethoxy-1,3-benzodioxole-5-carboxylic acid, DTXSID70574142, 6,7-Dimethoxy-2H-1,3-benzodioxole-5-carboxylic acid, 6,7-Dimethoxybenzo[d][1,3]dioxole-5-carboxylic acid, Dillapiolsaure, DTXCID60524914, STK693365, AKOS005604829, CS-0336380 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COcccccc6OC)))OCO5))))))C=O)O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dimethoxy-1,3-benzodioxole-5-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Inchi Key | FRDRMVXVIUVAPV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | dillapionic acid |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cC(=O)O, cOC |
| Compound Name | 6,7-Dimethoxy-2H-1,3-benzodioxole-5-carboxylic acid |
| Exact Mass | 226.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 226.18 |
| 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/C10H10O6/c1-13-7-5(10(11)12)3-6-8(9(7)14-2)16-4-15-6/h3H,4H2,1-2H3,(H,11,12) |
| Smiles | COC1=C(C2=C(C=C1C(=O)O)OCO2)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
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