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Molecule
6-Methoxy-2-Methylquinoline
CAS: 1078-28-0 · C11H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1078-28-0
- Molecular Formula
- C11H11NO
- Molecular Mass
- 173.21 g/mol
Identifiers
CAS Registry Number
1078-28-0
SMILES
COc1ccc2nc(C)ccc2c1
InChI Key
NAGJQQFMJKMXJQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO/c1-8-3-4-9-7-10(13-2)5-6-11(9)12-8/h3-7H,1-2H3
Names and Synonyms
- 6-Methoxy-2-Methylquinoline Synonym
- Quinoline, 6-methoxy-2-methyl- Synonym
- Quinaldine, 6-methoxy- Synonym
- 6-Methoxy-2-methylquinoline Synonym
- 6-Methoxyquinaldine Synonym
- 2-Methyl-6-methoxyquinoline Synonym
- NSC 15557 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.21 g/mol | CAS Common Chemistry |
| 173.215 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=CC(OC)=CC2C=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO/c1-8-3-4-9-7-10(13-2)5-6-11(9)12-8/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NAGJQQFMJKMXJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-65 °C | CAS Common Chemistry |
| Name | 6-Methoxy-2-methylquinoline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 2.55182 | RDKit |
| 2.5518 | RDKit | |
| Molar Refractivity | 53.03200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 173.084063972 g/mol | RDKit |
| Boiling Point | 138-139 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 173.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11NO.
