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Molecule
Oxazolo[4,5-B]Pyridin-2(3H)-One
CAS: 60832-72-6 · C6H4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60832-72-6
- Molecular Formula
- C6H4N2O2
- Molecular Mass
- 136.11 g/mol
Identifiers
CAS Registry Number
60832-72-6
SMILES
Oc1nc2ncccc2o1
InChI Key
OVLXOTUWFLHWQT-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9)
Names and Synonyms
- Oxazolo[4,5-B]Pyridin-2(3H)-One Systematic Name
- Oxazolo[4,5-b]pyridin-2(3H)-one Synonym
- [1,3]Oxazolo[4,5-b]pyridin-2(3H)-one Synonym
- 3H-Oxazolo[4,5-b]pyridin-2-one Synonym
- 2,3-Dihydro-pyrido[2,3-d][1,3]oxazol-2-one Synonym
- [1,3]Oxazolo[4,5-b]pyridin-2-ol Synonym
- 2H,3H-[1,3]Oxazolo[4,5-b]pyridin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.11 g/mol | CAS Common Chemistry |
| 136.10999999999999 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=CC=CN=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=OVLXOTUWFLHWQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211-212 °C | CAS Common Chemistry |
| Name | Oxazolo[4,5-b]pyridin-2(3H)-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.150000000000006 Ų | RDKit |
| 59.15 Ų | RDKit | |
| 54.18 Ų | chempirical lib | |
| LogP | 0.9283999999999999 | RDKit |
| 0.9284 | RDKit | |
| Molar Refractivity | 33.46880000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 136.027277368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 136.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4N2O2.
