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Molecule
1-Methyl-2(1H)-Pyridinone
CAS: 694-85-9 · C6H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 694-85-9
- Molecular Formula
- C6H7NO
- Molecular Mass
- 109.13 g/mol
Identifiers
CAS Registry Number
694-85-9
SMILES
Cn1ccccc1=O
InChI Key
DVVGIUUJYPYENY-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO/c1-7-5-3-2-4-6(7)8/h2-5H,1H3
Names and Synonyms
- 1-Methyl-2(1H)-Pyridinone Systematic Name
- 2(1H)-Pyridinone, 1-methyl- Synonym
- 2(1H)-Pyridone, 1-methyl- Synonym
- 1-Methyl-2(1H)-pyridinone Synonym
- N-Methyl-2-pyridone Synonym
- 1-Methyl-2(1H)-pyridone Synonym
- 1-Methyl-2-pyridone Synonym
- 1-Methyl-2-pyridinone Synonym
- 1-Methyl-1,2-dihydro-2-pyridinone Synonym
- 1-Methyl-2-oxopyridine Synonym
- NSC 9383 Synonym
- 1-Methyl-1H-pyridin-2-one Synonym
- 1-Methylpyridin-1-ium-2-olate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.13 g/mol | CAS Common Chemistry |
| 109.12799999999999 g/mol | RDKit | |
| 109.128 g/mol | RDKit | |
| Boiling Point | 250 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO/c1-7-5-3-2-4-6(7)8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DVVGIUUJYPYENY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31 °C | CAS Common Chemistry |
| Name | 1-Methyl-2(1H)-pyridinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 0.38529999999999986 | RDKit |
| 0.3853 | RDKit | |
| Molar Refractivity | 31.68299999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 109.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 109.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO.
