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Molecule
4-Amino-5-Methyl-2(1H)-Pyridinone
CAS: 95306-64-2 · C6H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95306-64-2
- Molecular Formula
- C6H8N2O
- Molecular Mass
- 124.14 g/mol
Identifiers
CAS Registry Number
95306-64-2
SMILES
Cc1cnc(O)cc1N
InChI Key
SSQZBQXJYGNUSC-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O/c1-4-3-8-6(9)2-5(4)7/h2-3H,1H3,(H3,7,8,9)
Names and Synonyms
- 4-Amino-5-Methyl-2(1H)-Pyridinone Systematic Name
- 2(1H)-Pyridinone, 4-amino-5-methyl- Synonym
- 4-Amino-5-methyl-2(1H)-pyridinone Synonym
- 2-Hydroxy-4-amino-5-methylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.14 g/mol | CAS Common Chemistry |
| 124.14299999999999 g/mol | RDKit | |
| 124.143 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(N)C(=CN1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O/c1-4-3-8-6(9)2-5(4)7/h2-3H,1H3,(H3,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=SSQZBQXJYGNUSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-5-methyl-2(1H)-pyridinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.6778200000000001 | RDKit |
| 0.6778 | RDKit | |
| Molar Refractivity | 35.051199999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 124.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 124.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O.
