2-Benzoxazolinone
PubChem CID: 6043
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| Compound Synonyms | 2-BENZOXAZOLINONE, 59-49-4, Benzoxazolinone, Benzoxazolone, 2(3H)-Benzoxazolone, 1,3-Benzoxazol-2(3H)-one, 2-Hydroxybenzoxazole, Benzo[D]Oxazol-2(3H)-One, 2-Benzoxazolol, 2-Benzoxazolone, benzoxazolin-2-one, 1,3-benzoxazol-2-ol, 3H-1,3-benzoxazol-2-one, 3H-benzooxazol-2-one, Benzoxazole, 2-hydroxy-, MFCD00005716, USAF EK-5429, benzoxazolin-2(3H)-one, CCRIS 6794, 2(3H)-Benzoxazolinone, 2-Benzoxaxolol, NSC 3812, EINECS 200-430-0, 2-hydroxy-benzoxazole, DTXSID9049324, UNII-3X996Q809V, AI3-19563, NSC-3812, 2-Benzoxazolinone, 8CI, 2,3-dihydro-1,3-benzoxazol-2-one, Carbamic acid, (2-hydroxyphenyl)-, gamma-lactone, 3X996Q809V, BENZOXAZOLINE,2-ONE, 2(3H)-Benzoxazolone, 9CI, CHEMBL280323, 69564-68-7, (3H)-1,3-benzoxazol-2-one, DTXCID8029280, CHEBI:145233, 2,3-dihydro-2-oxo-1,3-benzoxazole, benzoxalinone, benzoxazol-2-one, 3H-benzoxazol-2-one, benzoxazolidinone, 2-oxobenzoxazolidine, Benzoxazolinone, 2-, Benzo[d]oxazol-2-ol, 2-(3h)-benzoxazolone, 1,3-benzoxazolin-2-one, Benzoxazol-2(3H)-one-, 2-Benzoxazolinone, 98%, WLN: T56 BMVOJ, SCHEMBL19555, 2,3-dihydrobenzoxazol-2-one, MLS000515797, NSC3812, 1,3-Benzoxazol-2(3H)-one #, HMS1782P14, HMS2269I20, STR04317, Tox21_202935, AC8520, BBL027537, BBL101875, BDBM50168000, MFCD19300814, s5575, STK397464, STL555672, AKOS000120677, AKOS016015266, CCG-266124, CS-W016534, HY-W015818, CAS-59-49-4, NCGC00246991-01, NCGC00260481-01, AC-10467, SMR000112271, SY007021, DB-053401, B0506, NS00034182, EN300-16991, AB00979475-01, 9T-0220, AG-996/01589042, Carbamic acid, (2-hydroxyphenyl)-, .gamma.-lactone, Q27258173, Z56854468 |
|---|---|
| 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 | CC1CC2CCCCC2C1 |
| Deep Smiles | O=cocc[nH]5)cccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzoxazoles |
| Description | Found in rye seedlings |
| Scaffold Graph Node Level | OC1NC2CCCCC2O1 |
| Classyfire Subclass | Benzoxazolones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 158.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05177, P00811, O75164, O75496, P14902, Q9NR56, O15294, P14920 |
| Iupac Name | 3H-1,3-benzoxazol-2-one |
| Class | Benzoxazoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoxazolones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H5NO2 |
| Scaffold Graph Node Bond Level | O=c1[nH]c2ccccc2o1 |
| Inchi Key | ASSKVPFEZFQQNQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 1,3-Benzoxazol-2(3H)-one, 2-Benzoxaxolol, 2-Benzoxazolinone, 8CI, 2-Benzoxazolone, 2-Hydroxy-benzoxazole, 2-Hydroxybenzoxazole, 2(3H)-Benzoxazolinone, 2(3H)-Benzoxazolone, 9CI, 3H-Benzooxazol-2-one, Benzoxazolin-2-one, Benzoxazolin-2(3H)-one, Benzoxazolinone, Benzoxazolone, Carbamic acid, (2-hydroxyphenyl)-, gamma-lactone, (3H)-1,3-Benzoxazol-2-one, 2(3H)-Benzoxazolone, 2,3-Dihydro-2-oxo-1,3-benzoxazole, benzo[D]Oxazol-2(3H)-one, 2(3H)-Benzoxazolone, 9ci, 2-Benzoxazolinone, 8ci, Benzoxalinone, Benzoxazolone-2, 2-Benzoxazolinone, Benzoxazolone zinc salt, 2(3)-benzoxazolinone, 2-benzoxazolinone, benzoxazolin-2-one, benzoxazoline-2-one, benzoxazolinone, benzoxazolinones, benzoxazolone |
| Esol Class | Soluble |
| Functional Groups | c=O, c[nH]c, coc |
| Compound Name | 2-Benzoxazolinone |
| Kingdom | Organic compounds |
| Exact Mass | 135.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 135.032 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 135.12 |
| 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 |
| Inchi | InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) |
| Smiles | C1=CC=C2C(=C1)NC(=O)O2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoxazolones |
- 1. Outgoing r'ship
FOUND_INto/from Acanthus Ilicifolius (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Blepharis Edulis (Plant) Rel Props:Reference:ISBN:9788172361792 - 3. Outgoing r'ship
FOUND_INto/from Consolida Orientalis (Plant) Rel Props:Reference:ISBN:9788172362133 - 4. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363093 - 5. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279