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Molecule
Milrinone
CAS: 78415-72-2 · C12H9N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78415-72-2
- Molecular Formula
- C12H9N3O
- Molecular Mass
- 211.22 g/mol
Identifiers
CAS Registry Number
78415-72-2
SMILES
Cc1nc(O)c(C#N)cc1-c1ccncc1
InChI Key
PZRHRDRVRGEVNW-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)
Names and Synonyms
- Milrinone Common Name
- [3,4′-Bipyridine]-5-carbonitrile, 1,6-dihydro-2-methyl-6-oxo- Synonym
- 1,6-Dihydro-2-methyl-6-oxo[3,4′-bipyridine]-5-carbonitrile Synonym
- Win 47203 Synonym
- Milrinone Synonym
- Corotrope Synonym
- Primacor IV Synonym
- Corotrop Synonym
- Milrila Synonym
- Primacor Synonym
- 2-Hydroxy-6-methyl-5-(pyridin-4-yl)pyridine-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.22 g/mol | CAS Common Chemistry |
| 211.224 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(C=2C=CN=CC2)=C(NC1=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=PZRHRDRVRGEVNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Milrinone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.80000000000001 Ų | RDKit |
| 69.8 Ų | RDKit | |
| LogP | 2.029299999999999 | RDKit |
| 2.0293 | RDKit | |
| Molar Refractivity | 58.58480000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 211.074561908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
External Resources
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MW = 211.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9N3O.
