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1-Methylisoquinoline
CAS: 1721-93-3 | C10H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1721-93-3
Molecular Formula:
C10H9N
Molecular Weight:
143.18899999999996 g/mol
Names and Synonyms:
1-Methylisoquinoline
Isoquinoline, 1-methyl-
1-Methylisoquinoline
Isoquinaldine
NSC 101175
Identifiers:
SMILES:
Cc1nccc2ccccc12
InChI:
InChI=1S/C10H9N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-7H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.18899999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.5432200000000007 | RDKit |
| molecular_mass | 143.19 g/mol | Legacy Database |
| cas-boiling-point | 248 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CC=2C=CC=CC2C1C None | Legacy Database |
| cas-inchi | InChI=1S/C10H9N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-7H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PBYMYAJONQZORL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 10 °C None | Legacy Database |
| cas-name | 1-Methylisoquinoline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 46.48000000000002 | RDKit |
