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Molecule
Nicorandil
CAS: 65141-46-0 · C8H9N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65141-46-0
- Molecular Formula
- C8H9N3O4
- Molecular Mass
- 211.18 g/mol
Identifiers
CAS Registry Number
65141-46-0
SMILES
O=[N+]([O-])OCCN=C(O)c1cccnc1
InChI Key
LBHIOVVIQHSOQN-UHFFFAOYSA-N
InChI
InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)
Names and Synonyms
- Nicorandil Synonym
- 3-Pyridinecarboxamide, N-[2-(nitrooxy)ethyl]- Synonym
- N-[2-(Nitrooxy)ethyl]-3-pyridinecarboxamide Synonym
- N-(2-Hydroxyethyl)nicotinamide nitrate Synonym
- SG 75 Synonym
- 2-Nicotinamidoethyl nitrate Synonym
- Nicorandil Synonym
- N-(2-Nitrooxyethyl)nicotinamide Synonym
- N-(2-Hydroxyethyl)nicotinamide nitrate ester Synonym
- Sigmart Synonym
- U 64417 Synonym
- Perisalol Synonym
- Ikorel Synonym
- Dancor Synonym
- Coronel Synonym
- 2-[(Pyridin-3-yl)formamido]ethyl nitrate Synonym
- 2-(Pyridine-3-carbonylamino)ethyl nitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.18 g/mol | CAS Common Chemistry |
| 211.17700000000005 g/mol | RDKit | |
| 211.177 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCON(=O)=O)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LBHIOVVIQHSOQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92.5 °C | CAS Common Chemistry |
| Name | Nicorandil | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.85000000000001 Ų | RDKit |
| 97.85 Ų | RDKit | |
| 92.48 Ų | chempirical lib | |
| LogP | 0.5944999999999998 | RDKit |
| 0.5945 | RDKit | |
| Molar Refractivity | 51.21620000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 211.059305768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| 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 = 211.18 g/mol. Edit any field — others recompute live.
