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Molecule
Olprinone
CAS: 106730-54-5 · C14H10N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106730-54-5
- Molecular Formula
- C14H10N4O
- Molecular Mass
- 250.26 g/mol
Identifiers
CAS Registry Number
106730-54-5
SMILES
Cc1nc(O)c(C#N)cc1-c1ccc2nccn2c1
InChI Key
JPAWFIIYTJQOKW-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19)
Names and Synonyms
- Olprinone Common Name
- 3-Pyridinecarbonitrile, 1,2-dihydro-5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo- Synonym
- Imidazo[1,2-a]pyridine, 3-pyridinecarbonitrile deriv. Synonym
- 1,2-Dihydro-5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-3-pyridinecarbonitrile Synonym
- Loprinone Synonym
- Olprinone Synonym
- 1,2-Dihydro-5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxonicotinonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.26 g/mol | CAS Common Chemistry |
| 250.261 g/mol | RDKit | |
| 251.269 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC(C=2C=CC3=NC=CN3C2)=C(NC1=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=JPAWFIIYTJQOKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Olprinone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.21000000000001 Ų | RDKit |
| 74.21 Ų | RDKit | |
| 68.95 Ų | chempirical lib | |
| LogP | 2.281999999999999 | RDKit |
| 2.282 | RDKit | |
| Molar Refractivity | 69.53980000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| Exact Mass | 250.08546094 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 250.26 g/mol. Edit any field — others recompute live.
