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Myosmine
CAS: 532-12-7 | C9H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
532-12-7
Molecular Formula:
C9H10N2
Molecular Weight:
146.193 g/mol
Names and Synonyms:
Myosmine
Pyridine, 3-(3,4-dihydro-2H-pyrrol-5-yl)-
Pyridine, 3-(1-pyrrolin-2-yl)-
3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine
Myosmine
2-(3-Pyridyl)-1-pyrroline
Identifiers:
SMILES:
c1cncc(C2=NCCC2)c1
InChI:
InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2
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 | 146.193 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.08439832 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 25.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6645 | RDKit |
| molecular_mass | 146.19 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Myosmine None | Legacy Database |
| cas-boiling-point | 125 °C @ Press: 8 Torr None | Legacy Database |
| cas-canonical-smile | N=1C=CC=C(C1)C2=NCCC2 None | Legacy Database |
| cas-inchi | InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DPNGWXJMIILTBS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 42-43 °C None | Legacy Database |
| cas-name | Myosmine None | Legacy Database |
| wikipedia-name | Myosmine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.87500000000002 | RDKit |
