3-Butenenitrile, 2-hydroxy-3-(hydroxymethyl)-
PubChem CID: 5316228
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| Compound Synonyms | 3-Butenenitrile, 2-hydroxy-3-(hydroxymethyl)-, DTXSID40415699, 29768-67-0, 1-Cyano-2-hydroxymethylprop-2-ene-1-ol, DTXCID10366548 |
|---|---|
| Topological Polar Surface Area | 64.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 133.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-3-(hydroxymethyl)but-3-enenitrile |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C5H7NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHCSGFOBXCEDPI-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | 0.033 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.225 |
| Compound Name | 3-Butenenitrile, 2-hydroxy-3-(hydroxymethyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 113.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 113.048 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 113.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.1258191999999999 |
| Inchi | InChI=1S/C5H7NO2/c1-4(3-7)5(8)2-6/h5,7-8H,1,3H2 |
| Smiles | C=C(CO)C(C#N)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cardiospermum Halicacabum (Plant) Rel Props:Source_db:cmaup_ingredients