Isoxazolin-5-one
PubChem CID: 170745
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| Compound Synonyms | Isoxazolin-5-one, 43228-53-1, Isoxazol-5(2H)-one, 5(2H)-Isoxazolone, 5-Isoxazolol, isoxazol-5-ol, 5-hydroxyisoxazole, 2H-1,2-oxazol-5-one, 82357-80-0, 3-isoxazolin-5-one, 1,2-oxazol-5(2H)-one, CHEBI:76851, DTXSID70195795, 5-isoxazolone, 1,2-OXAZOL-5-OL, DTXCID10118286, C20891, Q27146375 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | O=ccc[nH]o5 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Azoles |
| Scaffold Graph Node Level | OC1CCNO1 |
| Classyfire Subclass | Isoxazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 97.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2H-1,2-oxazol-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H3NO2 |
| Scaffold Graph Node Bond Level | O=c1cc[nH]o1 |
| Inchi Key | HZVPJXOQDCOJRJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | isoxazolin-5-one |
| Esol Class | Very soluble |
| Functional Groups | c=O, c[nH]oc |
| Compound Name | Isoxazolin-5-one |
| Exact Mass | 85.0164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 85.0164 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 85.06 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C3H3NO2/c5-3-1-2-4-6-3/h1-2,4H |
| Smiles | C1=CNOC1=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Lathyrus Sativus (Plant) Rel Props:Reference:ISBN:9788172362461