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Molecule
Gaboxadol
CAS: 64603-91-4 · C6H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64603-91-4
- Molecular Formula
- C6H8N2O2
- Molecular Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
64603-91-4
SMILES
Oc1noc2c1CCNC2
InChI Key
ZXRVKCBLGJOCEE-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)
Names and Synonyms
- Gaboxadol Synonym
- Isoxazolo[5,4-c]pyridin-3(2H)-one, 4,5,6,7-tetrahydro- Synonym
- 4,5,6,7-Tetrahydroisoxazolo[5,4-c]pyridin-3(2H)-one Synonym
- THIP Synonym
- 4,5,6,7-Tetrahydroisoxazolo[5,4-c]pyridin-3-ol Synonym
- Gaboxadol Synonym
- Lu 02-030 Synonym
- 2H,3H,4H,5H,6H,7H-[1,2]Oxazolo[5,4-c]pyridin-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.142 g/mol | RDKit | |
| 141.15 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NOC2=C1CCNC2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ZXRVKCBLGJOCEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Gaboxadol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.290000000000006 Ų | RDKit |
| 58.29 Ų | RDKit | |
| 53.85 Ų | chempirical lib | |
| LogP | 0.02590000000000009 | RDKit |
| 0.0259 | RDKit | |
| Molar Refractivity | 33.5785 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 140.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 140.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O2.
