Tropinone
PubChem CID: 79038
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Tropinone, 532-24-1, 8-Methyl-8-azabicyclo[3.2.1]octan-3-one, 3-Tropanone, Tropanone, Tropanon, 8-Azabicyclo[3.2.1]octan-3-one, 8-methyl-, 3-Tropinone, Tropinon, 1.alpha.H,5.alpha.H-Tropan-3-one, NSC 118012, Tropionone, 8-Methyl-8-azabicyclo(3.2.1)octan-3-one, 8-Azabicyclo(3.2.1)octan-3-one, 8-methyl-, 1alphaH,5alphaH-Tropan-3-one, MFCD00005549, 2A8CC8KA5F, NSC-118012, EINECS 208-530-6, Tropinone (Standard), 1Ah,5ah-tropan-3-one, UNII-2A8CC8KA5F, SCHEMBL113383, HY-Y0135R, DTXSID30862133, HMS3604E08, HY-Y0135, STR05973, BBL033682, NSC118012, s5687, STL370340, AKOS009156701, AC-1978, CS-W019976, FT30845, PS-4518, NS00015331, 8-methyl-8-aza-bicyclo[3.2.1]octan-3-one, 8-methyl-8-azabicyclo-[3.2.1]octan-3-one, 8-methyl-8-azabicyclo[3.2.1]-octan-3-one, EN300-36457, C00783, 36EBAD2F-EED9-45EC-ABD8-2561A0A1AC8A, 3-Tropanone, 8-Methyl-8-azabicyclo[3.2.1]octan-3-one, F0001-1371, Z362847958 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC(C1)C2 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | CNCCCC5CC=O)C7 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Tropane alkaloids |
| Description | Tropinone, also known as 3-tropanone, is a member of the class of compounds known as tropane alkaloids. Tropane alkaloids are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Tropinone is soluble (in water) and an extremely weak acidic compound (based on its pKa). Tropinone can be found in a number of food items such as walnut, japanese persimmon, komatsuna, and chicory roots, which makes tropinone a potential biomarker for the consumption of these food products. Tropinone is an alkaloid, famously synthesised in 1917 by Robert Robinson as a synthetic precursor to atropine, a scarce commodity during World War I. Tropinone and the alkaloids cocaine and atropine all share the same tropane core structure. Its corresponding conjugate acid at pH 7.3 major species is known as tropiniumone . |
| Scaffold Graph Node Level | OC1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 151.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-methyl-8-azabicyclo[3.2.1]octan-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H13NO |
| Scaffold Graph Node Bond Level | O=C1CC2CCC(C1)N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQXLDOJGLXJCSE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -0.61 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.634 |
| Synonyms | tropinone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CN(C)C |
| Compound Name | Tropinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 139.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 139.1 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 139.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.9172275999999999 |
| Inchi | InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3 |
| Smiles | CN1C2CCC1CC(=O)C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Acuminata (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cyphomandra Betacea (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Erythroxylum Coca (Plant) Rel Props:Reference:ISBN:9788172362300 - 7. Outgoing r'ship
FOUND_INto/from Hyoscyamus Albus (Plant) Rel Props:Reference:ISBN:9788185042145 - 8. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11855731