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Molecule
Myosmine
CAS: 532-12-7 · C9H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 532-12-7
- Molecular Formula
- C9H10N2
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
532-12-7
SMILES
c1cncc(C2=NCCC2)c1
InChI Key
DPNGWXJMIILTBS-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2
Names and Synonyms
- Myosmine Synonym
- Pyridine, 3-(3,4-dihydro-2H-pyrrol-5-yl)- Synonym
- Pyridine, 3-(1-pyrrolin-2-yl)- Synonym
- 3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine Synonym
- Myosmine Synonym
- 2-(3-Pyridyl)-1-pyrroline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.193 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Myosmine | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=C(C1)C2=NCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DPNGWXJMIILTBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42-43 °C | CAS Common Chemistry |
| Name | Myosmine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.25 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.6645 | RDKit |
| Molar Refractivity | 44.87500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 146.08439832 g/mol | RDKit |
| Boiling Point | 125 °C @ 8 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 = 146.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2.
