4-Hydroxy-3-(hydroxymethyl)but-2-enenitrile
PubChem CID: 5316227
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1-Cyano-2-hydroxymethylprop-1-ene-3-ol, 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile, 2-Butenenitrile, 4-hydroxy-3-(hydroxymethyl)-, 29768-68-1, SCHEMBL10931353, DTXSID80415698, CHEBI:228958, 4-hydroxy-3-(hydroxymethyl)-2-butenenitrile |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCC=CC#N)))CO |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organonitrogen compounds |
| Classyfire Subclass | Cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 125.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H7NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DIBCQZAAUOUKOX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | 0.798 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.121 |
| Synonyms | 1-cyano-2-hydroxymethyl-prop-1-ene-3-ol |
| Esol Class | Highly soluble |
| Functional Groups | CC(C)=CC#N, CO |
| Compound Name | 4-Hydroxy-3-(hydroxymethyl)but-2-enenitrile |
| 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 |
| 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 |
| Esol | 0.26478080000000015 |
| Inchi | InChI=1S/C5H7NO2/c6-2-1-5(3-7)4-8/h1,7-8H,3-4H2 |
| Smiles | C(C(=CC#N)CO)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Cardiospermum Halicacabum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sapindus Emarginatus (Plant) Rel Props:Reference:ISBN:9788172360818 - 3. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all