Methyl 3-cyanopropanoate
PubChem CID: 77749
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| Compound Synonyms | Methyl 3-cyanopropanoate, 4107-62-4, Methyl 3-cyanopropionate, 3-Cyanopropionic Acid Methyl Ester, Propanoic acid, 3-cyano-, methyl ester, Methyl 3-Cyanoropionate, 3-Cyanopropionic acid, methyl ester, MFCD00058965, Methyl .beta.-cyanopropionate, Methyl cyanopropanoate, Propionic acid, 3-cyano-, methyl ester, Methyl beta-cyanopropionate, BPSKURPOKFSLHJ-UHFFFAOYSA-, DTXSID80194032, NSC 71943, NSC-71943, Methyl3-Cyanopropionate, 3-cyanopropanoic acid methyl ester, 3-Carbomethoxypropionitrile, 3-Cyanopropionic acid methyl ester, Methyl 3-Cyanopropanoate, Methyl beta-cyanopropionate, NSC 71943, AN4BQA3Q9E, 3-Carbomethoxypropionitrile, NCIOpen2_000545, SCHEMBL1050327, 3-cyanopropionic acid methylester, DTXCID90116523, 3-cyano-propionic acid methyl ester, NSC71943, AKOS009159212, CS-W009546, BP-21411, DA-17670, FC166909, NS-01012, SY012328, C0792, EN300-83190, Z1179894109 |
|---|---|
| Topological Polar Surface Area | 50.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 122.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-cyanopropanoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C5H7NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPSKURPOKFSLHJ-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | 0.377 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.216 |
| Compound Name | Methyl 3-cyanopropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 113.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 113.048 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 113.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.17951920000000005 |
| Inchi | InChI=1S/C5H7NO2/c1-8-5(7)3-2-4-6/h2-3H2,1H3 |
| Smiles | COC(=O)CCC#N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients