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Molecule
Nicotinuric Acid
CAS: 583-08-4 · C8H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 583-08-4
- Molecular Formula
- C8H8N2O3
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
583-08-4
SMILES
O=C(O)CN=C(O)c1cccnc1
InChI Key
ZBSGKPYXQINNGF-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
Names and Synonyms
- Nicotinuric Acid Common Name
- 2-(Nicotinamido)aceticacid Synonym
- Glycine, N-nicotinoyl- Synonym
- Glycine, N-(3-pyridinylcarbonyl)- Synonym
- N-(3-Pyridinylcarbonyl)glycine Synonym
- Nicotinylglycine Synonym
- Nicotinoylglycine Synonym
- Nicotinuric acid Synonym
- NSC 71273 Synonym
- 2-(Nicotinylamino)acetic acid Synonym
- (Nicotinoylamino)acetic acid Synonym
- [(Pyridin-3-ylcarbonyl)amino]acetic acid Synonym
- 2-[(Pyridin-3-yl)formamido]acetic acid Synonym
- 2-(Pyridin-3-ylformamido)acetic acid Synonym
- 2-(Pyridine-3-carbonylamino)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.163 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.49 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CNC(=O)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZBSGKPYXQINNGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242-244 °C (decomp) | CAS Common Chemistry |
| Name | Nicotinuric acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.78 Ų | RDKit |
| 82.25 Ų | chempirical lib | |
| LogP | 0.47079999999999983 | RDKit |
| 0.4708 | RDKit | |
| Molar Refractivity | 45.905600000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 180.053492116 g/mol | RDKit |
| Boiling Point | 85-90 °C @ 12-20 Torr | CAS Common Chemistry |
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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Quick conversion
MW = 180.16 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2O3.
