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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
Vitamin B3 (nicotinamide)
NSC 27452
NSC 13128
Pelmin
Nictoamide
Papulex
3-Amidopyridine
m-(Aminocarbonyl)pyridine
3-(Aminocarbonyl)pyridine
Nicasir
Nicamina
Nicovitina
Niavit PP
Nicovit
Nicosylamide
Nicobion
β-Pyridinecarboxamide
Pelmine
3-Carbamoylpyridine
Nicosan 2
Vitamin B
Vitamin B3 (niacinamide)
Vi-Nicotyl
3-Pyridinecarboxylic acid amide
Pelonin amide
Niozymin
Niocinamide
Nicotylamide
Nicotinic amide
Nicotinic acid amide
Nicotine acid amide
Nicotilamide
NAM
Dipegyl
Delonin Amide
Benicot
Aminicotin
Nicotinamide
3-Pyridinecarboxamide
Nicamindon
Niacinamide
Nicofort
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 0.9649699999999999 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.694500000000005 | RDKit |
