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Molecule
Nicotinic Anhydride
CAS: 16837-38-0 · C12H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16837-38-0
- Molecular Formula
- C12H8N2O3
- Molecular Mass
- 228.21 g/mol
Identifiers
CAS Registry Number
16837-38-0
SMILES
O=C(OC(=O)c1cccnc1)c1cccnc1
InChI Key
VPODXHOUBDCEHN-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2O3/c15-11(9-3-1-5-13-7-9)17-12(16)10-4-2-6-14-8-10/h1-8H
Names and Synonyms
- Nicotinic Anhydride Common Name
- 3-Pyridinecarboxylic acid, 1,1′-anhydride Synonym
- Nicotinic anhydride Synonym
- 3-Pyridinecarboxylic acid, anhydride Synonym
- Nicotinic acid anhydride Synonym
- Nicotinoyl anhydride Synonym
- NSC 72756 Synonym
- Pyridine-3-carboxylic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.21 g/mol | CAS Common Chemistry |
| 228.207 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(=O)C=1C=NC=CC1)C=2C=NC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2O3/c15-11(9-3-1-5-13-7-9)17-12(16)10-4-2-6-14-8-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=VPODXHOUBDCEHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224-225 °C | CAS Common Chemistry |
| Name | Nicotinic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.15 Ų | RDKit |
| 68.09 Ų | chempirical lib | |
| LogP | 1.4738 | RDKit |
| Molar Refractivity | 58.22000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 228.053492116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 228.21 g/mol. Edit any field — others recompute live.
