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Molecule
3-Amino-2(1H)-Pyridinone
CAS: 33630-99-8 · C5H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33630-99-8
- Molecular Formula
- C5H6N2O
- Molecular Mass
- 110.12 g/mol
Identifiers
CAS Registry Number
33630-99-8
SMILES
Nc1cccnc1O
InChI Key
VTSFNCCQCOEPKF-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8)
Names and Synonyms
- 3-Amino-2(1H)-Pyridinone Synonym
- 2(1H)-Pyridinone, 3-amino- Synonym
- 2-Pyridinol, 3-amino- Synonym
- 3-Amino-2(1H)-pyridinone Synonym
- 3-Amino-2-pyridinol Synonym
- 2-Hydroxy-3-aminopyridine Synonym
- 3-Amino-2-pyridinone Synonym
- 3-Amino-2-hydroxypyridine Synonym
- 3-Amino-2-pyridone Synonym
- 3-Aminopyridin-2(1H)-one Synonym
- NSC 279497 Synonym
- 3-Amino-1H-pyridin-2-one Synonym
- 3-Amino-1,2-dihydropyridin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.12 g/mol | CAS Common Chemistry |
| 110.116 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VTSFNCCQCOEPKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | 3-Amino-2(1H)-pyridinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.14 Ų | RDKit |
| 58.61 Ų | chempirical lib | |
| LogP | 0.3694 | RDKit |
| Molar Refractivity | 30.3142 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 110.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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 = 110.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O.
