2-(4-Hydroxy-2-oxoindolin-3-yl)acetonitrile
PubChem CID: 5316720
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| Compound Synonyms | 2-(4-Hydroxy-2-oxoindolin-3-yl)acetonitrile, 1380540-77-1, 2-(4-hydroxy-2-oxo-1,3-dihydroindol-3-yl)acetonitrile, starbld0035266, 2,3-dihydro-4-hydroxy-2-oxoindole-3-acetonitrile, AKOS032948858 |
|---|---|
| Topological Polar Surface Area | 73.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxy-2-oxo-1,3-dihydroindol-3-yl)acetonitrile |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C10H8N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJLUDHCNWCIINR-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.615 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.445 |
| Compound Name | 2-(4-Hydroxy-2-oxoindolin-3-yl)acetonitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 188.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.059 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 188.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.553996057142857 |
| Inchi | InChI=1S/C10H8N2O2/c11-5-4-6-9-7(12-10(6)14)2-1-3-8(9)13/h1-3,6,13H,4H2,(H,12,14) |
| Smiles | C1=CC2=C(C(C(=O)N2)CC#N)C(=C1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients