Ethyl-(Z)-2,3-dibromopropenoate
PubChem CID: 6380781
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| Compound Synonyms | 26631-66-3, 2-Propenoic acid, 2,3-dibromo-, ethyl ester, (2Z)-, ETHYL-(Z)-2,3-DIBROMOPROPENOATE, ethyl (2Z)-2,3-dibromo-2-propenoate, (Z)-2,3-dibromo-acrylic acid ethyl ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 131.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl (Z)-2,3-dibromoprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C5H6Br2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RCZNRJVVXOOAHG-ARJAWSKDSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.257 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.768 |
| Compound Name | Ethyl-(Z)-2,3-dibromopropenoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 257.871 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 255.873 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 257.91 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7026358 |
| Inchi | InChI=1S/C5H6Br2O2/c1-2-9-5(8)4(7)3-6/h3H,2H2,1H3/b4-3- |
| Smiles | CCOC(=O)/C(=C/Br)/Br |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ainsliaea Dissecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Platycarphella Carlinoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pulicaria Dysenterica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Uncaria Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients