3-Buten-2-one, (Z)-
PubChem CID: 5383729
Connections displayed (default: 10).
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| Compound Synonyms | 3-Buten-2-one, (Z)-, NSC190646, NSC-190646 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 243.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-4-(5-nitrofuran-2-yl)but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C8H7NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYSGEAZAKMPTSE-IHWYPQMZSA-N |
| Fcsp3 | 0.125 |
| Logs | -2.055 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.552 |
| Compound Name | 3-Buten-2-one, (Z)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 181.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 181.038 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 181.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9569267846153844 |
| Inchi | InChI=1S/C8H7NO4/c1-6(10)2-3-7-4-5-8(13-7)9(11)12/h2-5H,1H3/b3-2- |
| Smiles | CC(=O)/C=C\C1=CC=C(O1)[N+](=O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients