Ethyl 3-nitropropanoate
PubChem CID: 11804910
Connections displayed (default: 10).
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| Compound Synonyms | Ethyl 3-nitropropanoate, 3590-37-2, Ethyl 3-nitropropionate, MFCD00096267, Propanoic acid,3-nitro-, ethyl ester, Propanoic acid, 3-nitro-, ethyl ester, ethyl beta-nitropropanoate, SCHEMBL1029123, DTXSID40473017, IIJLLHGPEZBIIT-UHFFFAOYSA-N, 3-nitro-propionic acid ethyl ester, DAA59037, AKOS006272143, MB00654, AS-47082, SY040933, DB-370350, CS-0451638, F11926, EN300-1664082 |
|---|---|
| Topological Polar Surface Area | 72.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-nitropropanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Is Pains | False |
| Molecular Formula | C5H9NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIJLLHGPEZBIIT-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Ethyl 3-nitropropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 147.053 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 147.053 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 147.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5608059999999999 |
| Inchi | InChI=1S/C5H9NO4/c1-2-10-5(7)3-4-6(8)9/h2-4H2,1H3 |
| Smiles | CCOC(=O)CC[N+](=O)[O-] |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Integer (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients