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Molecule
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 Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
3569-99-1
SMILES
OCN=C(O)c1cccnc1
InChI Key
JRFKIOFLCXKVOT-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2/c10-5-9-7(11)6-2-1-3-8-4-6/h1-4,10H,5H2,(H,9,11)
Names and Synonyms
- N-(Hydroxymethyl)Nicotinamide Common Name
- 3-Pyridinecarboxamide, N-(hydroxymethyl)- Synonym
- Nicotinamide, N-(hydroxymethyl)- Synonym
- N-(Hydroxymethyl)-3-pyridinecarboxamide Synonym
- Bilamid Synonym
- Cholamide Synonym
- Choligen Synonym
- N-(Hydroxymethyl)nicotinamide Synonym
- Nicodin Synonym
- Nicodine Synonym
- Nikoform Synonym
- Cholamide (pyridine derivative) Synonym
- Nicoform Synonym
- Nifoform Synonym
- 3-Pyridinecarboxylic acid hydroxymethylamide Synonym
- Nikodin Synonym
- Isochol Synonym
- Felosan Synonym
- Bilizorin Synonym
- Bilocid Synonym
- Biobilan Synonym
- Biloide Synonym
- Cholamid Synonym
- C 1094 Synonym
- Coloton Synonym
- Nikomethamide Synonym
- Nicometamide Synonym
- 3-Pyridinecarboxylic acid N-hydroxymethylamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.15299999999996 g/mol | RDKit | |
| 152.153 g/mol | RDKit | |
| Canonical SMILES | O=C(NCO)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2/c10-5-9-7(11)6-2-1-3-8-4-6/h1-4,10H,5H2,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JRFKIOFLCXKVOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141.5 °C | CAS Common Chemistry |
| Name | N-(Hydroxymethyl)nicotinamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.71000000000001 Ų | RDKit |
| 65.71 Ų | RDKit | |
| 65.18 Ų | chempirical lib | |
| LogP | 0.336 | RDKit |
| Molar Refractivity | 40.48860000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 152.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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 = 152.15 g/mol. Edit any field — others recompute live.
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