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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
Names and Synonyms:
Nicorandil
3-Pyridinecarboxamide, N-[2-(nitrooxy)ethyl]-
N-[2-(Nitrooxy)ethyl]-3-pyridinecarboxamide
N-(2-Hydroxyethyl)nicotinamide nitrate
SG 75
2-Nicotinamidoethyl nitrate
Nicorandil
N-(2-Nitrooxyethyl)nicotinamide
N-(2-Hydroxyethyl)nicotinamide nitrate ester
Sigmart
U 64417
Perisalol
Ikorel
Dancor
Coronel
2-[(Pyridin-3-yl)formamido]ethyl nitrate
2-(Pyridine-3-carbonylamino)ethyl nitrate
Identifiers:
SMILES:
O=[N+]([O-])OCCN=C(O)c1cccnc1
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)
Key Properties
Melting Point
92.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.18 g/mol | CAS Common Chemistry |
| 211.17700000000005 g/mol | RDKit | |
| 211.059305768 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 |
| LogP | 0.5944999999999998 | RDKit |
| Molar Refractivity | 51.21620000000002 | RDKit |
