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Molecule
Isosorbide Mononitrate
CAS: 16051-77-7 · C6H9NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16051-77-7
- Molecular Formula
- C6H9NO6
- Molecular Mass
- 191.14 g/mol
Identifiers
CAS Registry Number
16051-77-7
SMILES
O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChI Key
YWXYYJSYQOXTPL-SLPGGIOYSA-N
InChI
InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1
Names and Synonyms
- Isosorbide Mononitrate Synonym
- D-Glucitol, 1,4:3,6-dianhydro-, 5-nitrate Synonym
- Glucitol, 1,4:3,6-dianhydro-, 5-nitrate, D- Synonym
- Furo[3,2-b]furan, D-glucitol deriv. Synonym
- Isosorbide 5-mononitrate Synonym
- 1,4:3,6-Dianhydro-D-glucitol 5-nitrate Synonym
- Isosorbide 5-nitrate Synonym
- Isosorbide mononitrate Synonym
- IS 5MN Synonym
- AHR 4698 Synonym
- BM 22-145 Synonym
- Monizid Synonym
- Imdur Synonym
- Multitab Synonym
- Ismo Synonym
- Monoket Synonym
- Monolong Synonym
- Mono-Mack Synonym
- Imodur Synonym
- Monoket OD Synonym
- Mononit Retard 50 Synonym
- Mononit 40 Synonym
- Ismox Synonym
- Monolong 60 Synonym
- Medocor Synonym
- Nitramin Synonym
- Corangin SR Synonym
- Conpin Synonym
- Monotrate Synonym
- Ismo 20 Synonym
- Isomonat Synonym
- Monopront Synonym
- Monicor Synonym
- Corangin Synonym
- Isomonit Synonym
- Mono-Sanorania Synonym
- Elantan Synonym
- Imdur 60 Synonym
- Ismexin Synonym
- ISMN Synonym
- Isopen 20 Synonym
- Monodur Durules Synonym
- Monocord 20 Synonym
- Imdur Durules Synonym
- Isomon Synonym
- Mononit 20 Synonym
- Imtrate Synonym
- Mono Corax Synonym
- Monoket Retard Synonym
- Mono Corax Retard Synonym
- Monosorbitrate Synonym
- Monit 20 Synonym
- Pentacard Synonym
- Elantan Long Synonym
- Pentacard 20 Synonym
- Monis Synonym
- Iturol Synonym
- Conpin Retardkaps Synonym
- Vasotrate Synonym
- Monovas Synonym
- Monoclair Synonym
- Mononit Synonym
- Duride Synonym
- Monocord 40 Synonym
- Monolong 40 Synonym
- Monosordil Synonym
- Elan Synonym
- Monocord 50SR Synonym
- Elantan Retard Synonym
- Dilavenil Synonym
- Mono-Cedocard Synonym
- Monosorb Synonym
- Momo Mack Synonym
- Olicard Synonym
- Monit Synonym
- Geomatrix Synonym
- Ormox Synonym
- Monizol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.14 g/mol | CAS Common Chemistry |
| 191.13899999999998 g/mol | RDKit | |
| 191.139 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)OC1COC2C(O)COC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YWXYYJSYQOXTPL-SLPGGIOYSA-N | CAS Common Chemistry |
| Melting Point | 88-91 °C | CAS Common Chemistry |
| Name | Isosorbide mononitrate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.06000000000002 Ų | RDKit |
| 91.06 Ų | RDKit | |
| 86.22 Ų | chempirical lib | |
| LogP | -1.2782000000000004 | RDKit |
| -1.2782 | RDKit | |
| Molar Refractivity | 37.354200000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 191.042987008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 191.14 g/mol. Edit any field — others recompute live.
