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Molecule
Levosimendan
CAS: 141505-33-1 · C14H12N6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141505-33-1
- Molecular Formula
- C14H12N6O
- Molecular Mass
- 280.29 g/mol
Identifiers
CAS Registry Number
141505-33-1
SMILES
C[C@@H]1CC(O)=NN=C1c1ccc(NN=C(C#N)C#N)cc1
InChI Key
WHXMKTBCFHIYNQ-SECBINFHSA-N
InChI
InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1
Names and Synonyms
- Levosimendan Synonym
- Propanedinitrile, [[4-[(4R)-1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl]phenyl]hydrazono]- Synonym
- Propanedinitrile, 2-[2-[4-[(4R)-1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl]phenyl]hydrazinylidene]- Synonym
- Propanedinitrile, [[4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl]hydrazono]-, (R)- Synonym
- 2-[2-[4-[(4R)-1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl]phenyl]hydrazinylidene]propanedinitrile Synonym
- Levosimendan Synonym
- (R)-Simendan Synonym
- OR 1259 Synonym
- Simdax Synonym
- (-)-OR 1259 Synonym
- 2-[[4-[(4R)-4-Methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.29 g/mol | CAS Common Chemistry |
| 280.291 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)=NNC=1C=CC(=CC1)C2=NNC(=O)CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WHXMKTBCFHIYNQ-SECBINFHSA-N | CAS Common Chemistry |
| Name | Levosimendan | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.91999999999999 Ų | RDKit |
| 116.92 Ų | RDKit | |
| LogP | 2.2020600000000004 | RDKit |
| 2.2021 | RDKit | |
| Molar Refractivity | 79.10750000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 280.10725900399996 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.
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MW = 280.29 g/mol. Edit any field — others recompute live.
