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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 Weight:
122.12699999999997 g/mol
Names and Synonyms:
Nicotinamide
Common Name
Vitamin B3 (nicotinamide)
Synonym
NSC 27452
Synonym
NSC 13128
Synonym
Pelmin
Synonym
Nictoamide
Synonym
Papulex
Synonym
3-Amidopyridine
Synonym
m-(Aminocarbonyl)pyridine
Synonym
3-(Aminocarbonyl)pyridine
Synonym
Nicasir
Synonym
Nicamina
Synonym
Nicovitina
Synonym
Niavit PP
Synonym
Nicovit
Synonym
Nicosylamide
Synonym
Nicobion
Synonym
β-Pyridinecarboxamide
Synonym
Pelmine
Synonym
3-Carbamoylpyridine
Synonym
Nicosan 2
Synonym
Vitamin B
Synonym
Vitamin B3 (niacinamide)
Synonym
Vi-Nicotyl
Synonym
3-Pyridinecarboxylic acid amide
Synonym
Pelonin amide
Synonym
Niozymin
Synonym
Niocinamide
Synonym
Nicotylamide
Synonym
Nicotinic amide
Synonym
Nicotinic acid amide
Synonym
Nicotine acid amide
Synonym
Nicotilamide
Synonym
NAM
Synonym
Dipegyl
Synonym
Delonin Amide
Synonym
Benicot
Synonym
Aminicotin
Synonym
Nicotinamide
Synonym
3-Pyridinecarboxamide
Synonym
Nicamindon
Synonym
Niacinamide
Synonym
Nicofort
Synonym
Identifiers:
SMILES:
N=C(O)c1cccnc1
InChI:
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.12699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 56.97 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9649699999999999 | RDKit |
| molecular_mass | 122.13 g/mol | Legacy Database |
| density | 1.40 g/cm³ | Legacy Database |
| cas-boiling-point | 157 °C @ Press: 5 x 10-4 Torr None | Legacy Database |
| cas-canonical-smile | O=C(N)C=1C=NC=CC1 None | Legacy Database |
| cas-density | 1.400 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) None | Legacy Database |
| cas-inchi-key | InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 130 °C None | Legacy Database |
| cas-name | Nicotinamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.694500000000005 | RDKit |