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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 Mass:
122.13 g/mol
Names and Synonyms:
Nicotinamide
Nicofort
Niacinamide
Nicamindon
3-Pyridinecarboxamide
Nicotinamide
Aminicotin
Benicot
Delonin Amide
Dipegyl
NAM
Nicotilamide
Nicotine acid amide
Nicotinic acid amide
Nicotinic amide
Nicotylamide
Niocinamide
Niozymin
Pelonin amide
3-Pyridinecarboxylic acid amide
Vi-Nicotyl
Vitamin B3 (niacinamide)
Vitamin B
Nicosan 2
3-Carbamoylpyridine
Pelmine
β-Pyridinecarboxamide
Nicobion
Nicosylamide
Nicovit
Niavit PP
Nicovitina
Nicamina
Nicasir
3-(Aminocarbonyl)pyridine
m-(Aminocarbonyl)pyridine
3-Amidopyridine
Papulex
Nictoamide
Pelmin
NSC 13128
NSC 27452
Vitamin B3 (nicotinamide)
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)
Key Properties
Boiling Point
157 °C @ Press: 5 x 10-4 Torr
CAS Common Chemistry
Melting Point
130 °C
CAS Common Chemistry
Density
1.40 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.13 g/mol | CAS Common Chemistry |
| 122.12699999999997 g/mol | RDKit | |
| 122.048012812 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.400 g/cm3 @ Temp: 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 |
| Molar Refractivity | 33.694500000000005 | RDKit |
