(2E)-(2-Ethyl-3-oxo-2,3-dihydro-1H-isoindol-1-ylidene)acetaldehyde
PubChem CID: 11735809
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| Compound Synonyms | 660391-87-7, (2E)-(2-Ethyl-3-oxo-2,3-dihydro-1H-isoindol-1-ylidene)acetaldehyde |
|---|---|
| Topological Polar Surface Area | 37.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2-(2-ethyl-3-oxoisoindol-1-ylidene)acetaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C12H11NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXPHBDIUPMICSK-YRNVUSSQSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.373 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.334 |
| Compound Name | (2E)-(2-Ethyl-3-oxo-2,3-dihydro-1H-isoindol-1-ylidene)acetaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 201.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 201.079 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 201.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.919395 |
| Inchi | InChI=1S/C12H11NO2/c1-2-13-11(7-8-14)9-5-3-4-6-10(9)12(13)15/h3-8H,2H2,1H3/b11-7+ |
| Smiles | CCN1/C(=C/C=O)/C2=CC=CC=C2C1=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients