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3-Amino-2(1H)-Pyridinone
CAS: 33630-99-8 | C5H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33630-99-8
Molecular Formula:
C5H6N2O
Molecular Weight:
110.116 g/mol
Names and Synonyms:
3-Amino-2(1H)-Pyridinone
2(1H)-Pyridinone, 3-amino-
2-Pyridinol, 3-amino-
3-Amino-2(1H)-pyridinone
3-Amino-2-pyridinol
2-Hydroxy-3-aminopyridine
3-Amino-2-pyridinone
3-Amino-2-hydroxypyridine
3-Amino-2-pyridone
3-Aminopyridin-2(1H)-one
NSC 279497
3-Amino-1H-pyridin-2-one
3-Amino-1,2-dihydropyridin-2-one
Identifiers:
SMILES:
Nc1cccnc1O
InChI:
InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8)
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.116 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 59.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3694 | RDKit |
| molecular_mass | 110.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC=CC=C1N None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=VTSFNCCQCOEPKF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 129 °C None | Legacy Database |
| cas-name | 3-Amino-2(1H)-pyridinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.3142 | RDKit |
