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Molecule
Dinicotinic Acid
CAS: 499-81-0 · C7H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 499-81-0
- Molecular Formula
- C7H5NO4
- Molecular Mass
- 167.12 g/mol
Identifiers
CAS Registry Number
499-81-0
SMILES
O=C(O)c1cncc(C(=O)O)c1
InChI Key
MPFLRYZEEAQMLQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)
Names and Synonyms
- Dinicotinic Acid Synonym
- 3,5-Pyridinedicarboxylic acid Synonym
- Dinicotinic acid Synonym
- 5-Carboxynicotinic acid Synonym
- 3,5-Pyridinedicarboxylate Synonym
- NSC 6497 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.12 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dinicotinic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CN=CC(=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MPFLRYZEEAQMLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 324 °C | CAS Common Chemistry |
| Name | 3,5-Pyridinedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.49 Ų | RDKit |
| 86.96 Ų | chempirical lib | |
| LogP | 0.478 | RDKit |
| Molar Refractivity | 38.15560000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.02185764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 167.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO4.
