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Molecule
Acipimox
CAS: 51037-30-0 · C6H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51037-30-0
- Molecular Formula
- C6H6N2O3
- Molecular Mass
- 154.13 g/mol
Identifiers
CAS Registry Number
51037-30-0
SMILES
Cc1cnc(C(=O)O)c[n+]1[O-]
InChI Key
DJQOOSBJCLSSEY-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)
Names and Synonyms
- Acipimox Common Name
- 2-Pyrazinecarboxylic acid, 5-methyl-, 4-oxide Synonym
- Pyrazinecarboxylic acid, 5-methyl-, 4-oxide Synonym
- Acipimox Synonym
- 5-Methylpyrazinecarboxylic acid 4-oxide Synonym
- 5-Methylpyrazine-2-carboxylic acid 4-oxide Synonym
- Olbetam Synonym
- Olbemox Synonym
- K 9321 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.13 g/mol | CAS Common Chemistry |
| 154.12499999999997 g/mol | RDKit | |
| 154.125 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC=C(N(=O)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=DJQOOSBJCLSSEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178.5 °C | CAS Common Chemistry |
| Name | Acipimox | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.13 Ų | RDKit |
| 70.89 Ų | chempirical lib | |
| LogP | -0.2783799999999999 | RDKit |
| -0.2784 | RDKit | |
| Molar Refractivity | 34.893299999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 154.037842052 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 = 154.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O3.
