5-Oxo-2(5H)-isoxazolepropanenitrile
PubChem CID: 171055
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| Compound Synonyms | 5-Oxo-2(5H)-isoxazolepropanenitrile, 51580-99-5, 2-(2-Cyanoethyl)isoxazolin-5-one, 3-(5-oxo-1,2-oxazol-2-yl)propanenitrile, 4U7QR8U7E9, 2(5H)-Isoxazolepropanenitrile, 5-oxo-, 2-(2-Cyanoethyl)-3-isoxazolin-5-one, UNII-4U7QR8U7E9, DTXSID00965903, CHEBI:173579, (2-cyanoethyl)-3-isoxazolin-5-one, 2-CYANOETHYLISOXAZOLIN-5-ONE, 5-Oxo-2(5H)-isoxazolepropanenitrile, 9CI, 3-(5-Oxo-1,2-oxazol-2(5H)-yl)propanenitrile, 3-(5-oxo-2,5-dihydro-1,2-oxazol-2-yl)propanenitrile, 3-(5-OXIDANYLIDENE-1,2-OXAZOL-2-YL)PROPANENITRILE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | Cnccc=O)o5)))))CC#N |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Azoles |
| Description | Constituent of Pisum sativum (peas). 5-Oxo-2(5H)-isoxazolepropanenitrile is found in pulses and common pea. |
| Scaffold Graph Node Level | OC1CCNO1 |
| Classyfire Subclass | Isoxazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 213.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(5-oxo-1,2-oxazol-2-yl)propanenitrile |
| Class | Azoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Oxazoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H6N2O2 |
| Scaffold Graph Node Bond Level | O=c1cc[nH]o1 |
| Inchi Key | DNSSEQBYSHSUGR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-(2-Cyanoethyl)-3-isoxazolin-5-one, 2-(2-Cyanoethyl)isoxazolin-5-one, 2(5H)-Isoxazolepropanenitrile, 5-oxo-, 4-methoxylonchocarpin, 5-Oxo-2(5H)-isoxazolepropanenitrile, 9CI, 4-Methoxylonchocarpin, 5-oxo-2(5H)-Isoxazolepropanenitrile, 9ci, 5-oxo-2(5h)-isoxazolepropanenitrile |
| Substituent Name | Heteroaromatic compound, Vinylogous amide, Oxazole, Isoxazole, Oxacycle, Azacycle, Nitrile, Carbonitrile, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Aromatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC#N, c=O, con(c)C |
| Compound Name | 5-Oxo-2(5H)-isoxazolepropanenitrile |
| Kingdom | Organic compounds |
| Exact Mass | 138.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.043 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 138.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H6N2O2/c7-3-1-4-8-5-2-6(9)10-8/h2,5H,1,4H2 |
| Smiles | C1=CN(OC1=O)CCC#N |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoxazoles |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729