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1-Methyl-2(1H)-Pyridinone
CAS: 694-85-9 | C6H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
694-85-9
Molecular Formula:
C6H7NO
Molecular Mass:
109.13 g/mol
Names and Synonyms:
1-Methyl-2(1H)-Pyridinone
2(1H)-Pyridinone, 1-methyl-
2(1H)-Pyridone, 1-methyl-
1-Methyl-2(1H)-pyridinone
N-Methyl-2-pyridone
1-Methyl-2(1H)-pyridone
1-Methyl-2-pyridone
1-Methyl-2-pyridinone
1-Methyl-1,2-dihydro-2-pyridinone
1-Methyl-2-oxopyridine
NSC 9383
1-Methyl-1H-pyridin-2-one
1-Methylpyridin-1-ium-2-olate
Identifiers:
SMILES:
Cn1ccccc1=O
InChI:
InChI=1S/C6H7NO/c1-7-5-3-2-4-6(7)8/h2-5H,1H3
Key Properties
Boiling Point
250 °C
CAS Common Chemistry
Melting Point
31 °C
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.13 g/mol | CAS Common Chemistry |
| 109.12799999999999 g/mol | RDKit | |
| 109.052763844 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 |
| 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 |
| Molar Refractivity | 31.68299999999999 | RDKit |
