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Molecule
Nicotinamide
CAS: 98-92-0 · C6H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98-92-0
- Molecular Formula
- C6H6N2O
- Molecular Mass
- 122.13 g/mol
Identifiers
CAS Registry Number
98-92-0
SMILES
N=C(O)c1cccnc1
InChI Key
DFPAKSUCGFBDDF-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
Names and Synonyms
- Nicotinamide Common Name
- Nicofort Synonym
- Niacinamide Synonym
- Nicamindon Synonym
- 3-Pyridinecarboxamide Synonym
- Nicotinamide Synonym
- Aminicotin Synonym
- Benicot Synonym
- Delonin Amide Synonym
- Dipegyl Synonym
- NAM Synonym
- Nicotilamide Synonym
- Nicotine acid amide Synonym
- Nicotinic acid amide Synonym
- Nicotinic amide Synonym
- Nicotylamide Synonym
- Niocinamide Synonym
- Niozymin Synonym
- Pelonin amide Synonym
- 3-Pyridinecarboxylic acid amide Synonym
- Vi-Nicotyl Synonym
- Vitamin B3 (niacinamide) Synonym
- Vitamin B Synonym
- Nicosan 2 Synonym
- 3-Carbamoylpyridine Synonym
- Pelmine Synonym
- β-Pyridinecarboxamide Synonym
- Nicobion Synonym
- Nicosylamide Synonym
- Nicovit Synonym
- Niavit PP Synonym
- Nicovitina Synonym
- Nicamina Synonym
- Nicasir Synonym
- 3-(Aminocarbonyl)pyridine Synonym
- m-(Aminocarbonyl)pyridine Synonym
- 3-Amidopyridine Synonym
- Papulex Synonym
- Nictoamide Synonym
- Pelmin Synonym
- NSC 13128 Synonym
- NSC 27452 Synonym
- Vitamin B3 (nicotinamide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.13 g/mol | CAS Common Chemistry |
| 122.12699999999997 g/mol | RDKit | |
| 122.127 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.400 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 157 °C @ Press: 5 x 10-4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | Nicotinamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.97 Ų | RDKit |
| LogP | 0.9649699999999999 | RDKit |
| 0.965 | RDKit | |
| Molar Refractivity | 33.694500000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 122.048012812 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 = 122.13 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O.
