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Molecule
N-(2-Hydroxyethyl)Nicotinamide
CAS: 6265-73-2 · C8H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6265-73-2
- Molecular Formula
- C8H10N2O2
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
6265-73-2
SMILES
OCCN=C(O)c1cccnc1
InChI Key
SJZLOWYUGKIWAK-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O2/c11-5-4-10-8(12)7-2-1-3-9-6-7/h1-3,6,11H,4-5H2,(H,10,12)
Names and Synonyms
- N-(2-Hydroxyethyl)Nicotinamide Synonym
- 3-Pyridinecarboxamide, N-(2-hydroxyethyl)- Synonym
- Nicotinamide, N-(2-hydroxyethyl)- Synonym
- N-(2-Hydroxyethyl)-3-pyridinecarboxamide Synonym
- N-(2-Hydroxyethyl)nicotinamide Synonym
- N-Nicotinoylethanolamine Synonym
- SG 86 Synonym
- 3-(2-Hydroxyethyl)carbamoylpyridine Synonym
- N-Nicotinoyl-2-aminoethanol Synonym
- NSC 33142 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.17999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCO)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O2/c11-5-4-10-8(12)7-2-1-3-9-6-7/h1-3,6,11H,4-5H2,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=SJZLOWYUGKIWAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | N-(2-Hydroxyethyl)nicotinamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.71000000000001 Ų | RDKit |
| 65.71 Ų | RDKit | |
| 65.18 Ų | chempirical lib | |
| LogP | 0.3785 | RDKit |
| Molar Refractivity | 45.355600000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 166.07422756 g/mol | RDKit |
| Boiling Point | 185-195 °C @ 0.4-0.6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O2.
