4-acetylbenzo[d]oxazol-2(3H)-one
PubChem CID: 9989779
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-acetylbenzo[d]oxazol-2(3H)-one, 70735-79-4, 4-ACETYL-2-BENZOXAZOLINONE, 4-acetyl-3H-1,3-benzoxazol-2-one, 4-acetyl-2(3H)-Benzoxazolone, 2(3H)-Benzoxazolone, 4-acetyl-, 4-ACETYL-2-HYDROXYBENZOXAZOLE, 4-acetylbenzoxazolin-2-one, 4-acetyl-benzoxazolin-2-one, 4-acetyl-3H-benzoxazol-2-one, SCHEMBL3546681, CHEMBL1075970, DTXSID70433720, CHEBI:173818, FZAQRVWPQCXSPC-UHFFFAOYSA-N, CS-B0743, AKOS016003386, 4-Acetyl-1,3-benzoxazol-2(3H)-one, AC-27175, DS-15885, DB-074341, 4-acetyl-2,3-dihydro-1,3-benzoxazol-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Deep Smiles | CC=O)cccccc6[nH]c=O)o5 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzoxazoles |
| Description | Found in kernels of Zea mays (sweet corn) |
| Scaffold Graph Node Level | OC1NC2CCCCC2O1 |
| Classyfire Subclass | Benzoxazolones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 251.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-acetyl-3H-1,3-benzoxazol-2-one |
| Prediction Hob | 1.0 |
| Class | Benzoxazoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoxazolones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H7NO3 |
| Scaffold Graph Node Bond Level | O=c1[nH]c2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZAQRVWPQCXSPC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -2.728 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 1.457 |
| Synonyms | 4-Acetylbenzoxazolin-2-one, 4-acetyl benzoxazolin-2-one, 4-acetyl-2(3h)-benzoxazolone |
| Esol Class | Very soluble |
| Functional Groups | c=O, cC(C)=O, c[nH]c, coc |
| Compound Name | 4-acetylbenzo[d]oxazol-2(3H)-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 177.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 177.043 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 177.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.7454934923076926 |
| Inchi | InChI=1S/C9H7NO3/c1-5(11)6-3-2-4-7-8(6)10-9(12)13-7/h2-4H,1H3,(H,10,12) |
| Smiles | CC(=O)C1=C2C(=CC=C1)OC(=O)N2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoxazolones |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Dives (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all