cis-2-Ethoxy-beta-methyl-beta-nitrostyrene
PubChem CID: 874430
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| Compound Synonyms | PQACPGNUJJIEOZ-HJWRWDBZSA-N, cis-2-Ethoxy-.beta.-methyl-.beta.-nitrostyrene, 1-Ethoxy-2-[(1Z)-2-nitro-1-propenyl]benzene #, trans-2-Ethoxy-.beta.-methyl-.beta.-nitrostyrene |
|---|---|
| Topological Polar Surface Area | 55.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 245.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethoxy-2-[(Z)-2-nitroprop-1-enyl]benzene |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C11H13NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PQACPGNUJJIEOZ-HJWRWDBZSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -3.125 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.232 |
| Compound Name | cis-2-Ethoxy-beta-methyl-beta-nitrostyrene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 207.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 207.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 207.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.977519799999999 |
| Inchi | InChI=1S/C11H13NO3/c1-3-15-11-7-5-4-6-10(11)8-9(2)12(13)14/h4-8H,3H2,1-2H3/b9-8- |
| Smiles | CCOC1=CC=CC=C1/C=C(/C)\[N+](=O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients