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Molecule
3-(1H-Pyrrol-1-Ylmethyl)Pyridine
CAS: 80866-95-1 · C10H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80866-95-1
- Molecular Formula
- C10H10N2
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
80866-95-1
SMILES
c1cncc(Cn2cccc2)c1
InChI Key
PJVWPGGKILHMKW-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h1-8H,9H2
Names and Synonyms
- 3-(1H-Pyrrol-1-Ylmethyl)Pyridine Synonym
- Pyridine, 3-(1H-pyrrol-1-ylmethyl)- Synonym
- 3-(1H-Pyrrol-1-ylmethyl)pyridine Synonym
- 3-(Pyrrol-1-ylmethyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.204 g/mol | RDKit | |
| 159.212 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CC=C(C1)CN2C=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h1-8H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PJVWPGGKILHMKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(1H-Pyrrol-1-ylmethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 1.9313999999999998 | RDKit |
| 1.9314 | RDKit | |
| Molar Refractivity | 47.77100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 158.08439832 g/mol | RDKit |
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 = 158.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2.
