1,1-Dimethylfuro[3,4-C]pyridine-3,4(1H,5H)-dione
PubChem CID: 11367338
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| Compound Synonyms | 145887-88-3, 1,1-Dimethylfuro[3,4-C]pyridine-3,4(1H,5H)-dione, 1,1-DIMETHYL-5H-FURO[3,4-C]PYRIDINE-3,4-DIONE, CHEMBL3128253, DTXSID70463663, Furo[3,4-c]pyridine-3,4(1H,5H)-dione, 1,1-dimethyl-, BCP21093, BDBM50550727, AKOS006329209, PD118631 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCC(C)C12 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | O=COCcc5c=O)[nH]cc6))))))C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | OC1NCCC2COC(O)C21 |
| Classyfire Subclass | Pyridinecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1-dimethyl-5H-furo[3,4-c]pyridine-3,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H9NO3 |
| Scaffold Graph Node Bond Level | O=C1OCc2cc[nH]c(=O)c21 |
| Inchi Key | KHMVIOWJEDISGR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | cerpegin |
| Esol Class | Very soluble |
| Functional Groups | c=O, cC(=O)OC, c[nH]c |
| Compound Name | 1,1-Dimethylfuro[3,4-C]pyridine-3,4(1H,5H)-dione |
| Exact Mass | 179.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 179.058 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 179.17 |
| 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/C9H9NO3/c1-9(2)5-3-4-10-7(11)6(5)8(12)13-9/h3-4H,1-2H3,(H,10,11) |
| Smiles | CC1(C2=C(C(=O)NC=C2)C(=O)O1)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ceropegia Juncea (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042145