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2-(3-Furanyl)Pyrrolidine
CAS: 383127-25-1 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
383127-25-1
Molecular Formula:
C8H11NO
Molecular Weight:
137.182 g/mol
Names and Synonyms:
2-(3-Furanyl)Pyrrolidine
Pyrrolidine, 2-(3-furanyl)-
2-(3-Furanyl)pyrrolidine
Identifiers:
SMILES:
c1cc(C2CCCN2)co1
InChI:
InChI=1S/C8H11NO/c1-2-8(9-4-1)7-3-5-10-6-7/h3,5-6,8-9H,1-2,4H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 137.18 g/mol | Legacy Database |
| cas-canonical-smile | O1C=CC(=C1)C2NCCC2 None | Legacy Database |
| cas-inchi | InChI=1S/C8H11NO/c1-2-8(9-4-1)7-3-5-10-6-7/h3,5-6,8-9H,1-2,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SOXFRHPXNDULKD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(3-Furanyl)pyrrolidine None | Legacy Database |
| LogP | 1.7041 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.182 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 25.17 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.685700000000004 | RDKit |
