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Molecule
Pyrazinoic Acid
CAS: 98-97-5 · C5H4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-97-5
- Molecular Formula
- C5H4N2O2
- Molecular Mass
- 124.10 g/mol
Identifiers
CAS Registry Number
98-97-5
SMILES
O=C(O)c1cnccn1
InChI Key
NIPZZXUFJPQHNH-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)
Names and Synonyms
- Pyrazinoic Acid Common Name
- 2-Pyrazinoic acid Synonym
- Pyrazinic acid Synonym
- 2-Carboxypyrazine Synonym
- NSC 13146 Synonym
- NSC 27192 Synonym
- 2-Pyrazinecarboxylic acid Synonym
- Pyrazinoic acid Synonym
- Pyrazinecarboxylic acid Synonym
- 1,4-Diazinecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.10 g/mol | CAS Common Chemistry |
| 124.09899999999999 g/mol | RDKit | |
| 124.099 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrazinoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=NC=CN=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=NIPZZXUFJPQHNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225 °C (decomp) | CAS Common Chemistry |
| Name | 2-Pyrazinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.08 Ų | RDKit |
| 62.02 Ų | chempirical lib | |
| LogP | 0.1747999999999999 | RDKit |
| 0.1748 | RDKit | |
| Molar Refractivity | 28.9913 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 124.027277368 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.
External Resources
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MW = 124.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N2O2.
