Benzoxazoles
PubChem CID: 9228
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| Compound Synonyms | BENZOXAZOLE, 273-53-0, 1,3-Benzoxazole, BENZO[D]OXAZOLE, 1-Oxa-3-azaindene, 1-Oxa-3-aza-1H-indene, USAF EK-5017, Benzoxazoles, NSC 3982, EINECS 205-988-9, Benzooxazole, AI3-05743, J233Y1I55I, NSC-3982, MFCD00005765, DTXSID8059768, CHEBI:38814, UNII-J233Y1I55I, 1Oxa3azaindene, NSC3982, 1Oxa3aza1Hindene, Benzoxazole, 98%, 1,3-Benzoxazole #, SCHEMBL7903, WLN: T56 BN DOJ, CHEMBL451894, DTXCID5037654, CHEBI:46700, AKOS000119993, CS-W004722, PS-3680, DB-029474, A3423, B0095, NS00028287, EN300-20396, H10149, A819031, Q761111, 205-988-9 |
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| Topological Polar Surface Area | 26.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | Benzoxazole, also known as 1-oxa-3-aza-1h-indene, is a member of the class of compounds known as benzoxazoles. Benzoxazoles are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Benzoxazole is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Benzoxazole can be found in tea, which makes benzoxazole a potential biomarker for the consumption of this food product. Being a heterocyclic compound, benzoxazole finds use in research as a starting material for the synthesis of larger, usually bioactive structures. Its aromaticity makes it relatively stable, although as a heterocycle, it has reactive sites which allow for functionalization . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-benzoxazole |
| Nih Violation | False |
| Class | Benzoxazoles |
| Xlogp | 1.6 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Molecular Formula | C7H5NO |
| Inchi Key | BCMCBBGGLRIHSE-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1-Oxa-3-aza-1H-indene, 1-Oxa-3-azaindene, 1,3-Benzoxazole |
| Compound Name | Benzoxazoles |
| Kingdom | Organic compounds |
| Exact Mass | 119.037 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 119.037 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 119.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H |
| Smiles | C1=CC=C2C(=C1)N=CO2 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzoxazoles |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all