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N-(Hydroxymethyl)Nicotinamide
CAS: 3569-99-1 | C7H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3569-99-1
Molecular Formula:
C7H8N2O2
Molecular Weight:
152.15299999999996 g/mol
Names and Synonyms:
N-(Hydroxymethyl)Nicotinamide
3-Pyridinecarboxylic acid N-hydroxymethylamide
Nicometamide
Nikomethamide
Coloton
C 1094
Cholamid
Biloide
Biobilan
Bilocid
Bilizorin
Felosan
Isochol
Nikodin
3-Pyridinecarboxylic acid hydroxymethylamide
Nifoform
Nicoform
Cholamide (pyridine derivative)
Nikoform
Nicodine
Nicodin
N-(Hydroxymethyl)nicotinamide
Choligen
Cholamide
Bilamid
N-(Hydroxymethyl)-3-pyridinecarboxamide
Nicotinamide, N-(hydroxymethyl)-
3-Pyridinecarboxamide, N-(hydroxymethyl)-
Identifiers:
SMILES:
OCN=C(O)c1cccnc1
InChI:
InChI=1S/C7H8N2O2/c10-5-9-7(11)6-2-1-3-8-4-6/h1-4,10H,5H2,(H,9,11)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NCO)C=1C=NC=CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C7H8N2O2/c10-5-9-7(11)6-2-1-3-8-4-6/h1-4,10H,5H2,(H,9,11) | Legacy Database | |
| cas-inchi-key | InChIKey=JRFKIOFLCXKVOT-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 141.5 °C | Legacy Database | |
| cas-name | N-(Hydroxymethyl)nicotinamide | Legacy Database | |
| LogP | 0.336 | RDKit | |
| Molecular | Molecular Weight | 152.15299999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.058577496 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 65.71000000000001 Ų | RDKit |
| Molar | Molar Refractivity | 40.48860000000002 | RDKit |
