1,3-dimethoxy-5-[(Z)-2-nitroprop-1-enyl]benzene
PubChem CID: 5376397
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| Compound Synonyms | NSC658453, 1,3-dimethoxy-5-[(Z)-2-nitroprop-1-enyl]benzene, COWWUDOIMZXGFM-YWEYNIOJSA-N, cis-3,5-Dimethoxy-.beta.-methyl-.beta.--nitrostyrene, cis-3,5-Dimethoxy-.beta.-methyl-.beta.-nitrostyrene, 1,3-Dimethoxy-5-[(1Z)-2-nitro-1-propenyl]benzene #, trans-3,5-Dimethoxy-.beta.-methyl-.beta.-nitrostyrene, (2-(3,5-Dimethoxyphenyl)-1-methylvinyl)(hydroxy)azane oxide |
|---|---|
| Topological Polar Surface Area | 64.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dimethoxy-5-[(Z)-2-nitroprop-1-enyl]benzene |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C11H13NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | COWWUDOIMZXGFM-YWEYNIOJSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -6.917 |
| Rotatable Bond Count | 3.0 |
| Logd | 6.005 |
| Compound Name | 1,3-dimethoxy-5-[(Z)-2-nitroprop-1-enyl]benzene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 223.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 223.084 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 223.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8062135999999995 |
| Inchi | InChI=1S/C11H13NO4/c1-8(12(13)14)4-9-5-10(15-2)7-11(6-9)16-3/h4-7H,1-3H3/b8-4- |
| Smiles | C/C(=C/C1=CC(=CC(=C1)OC)OC)/[N+](=O)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients