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3-Pyrroline
CAS: 109-96-6 | C4H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-96-6
Molecular Formula:
C4H7N
Molecular Weight:
69.107 g/mol
Names and Synonyms:
3-Pyrroline
Synonym
1H-Pyrrole, 2,5-dihydro-
Synonym
3-Pyrroline
Synonym
2,5-Dihydro-1H-pyrrole
Synonym
2,5-Dihydropyrrole
Synonym
Δ3-Pyrroline
Synonym
3-Pyrolline
Synonym
NSC 89295
Synonym
Identifiers:
SMILES:
C1=CCNC1
InChI:
InChI=1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2
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 |
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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 | 69.107 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 69.057849224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.14579999999999999 | RDKit |
| molecular_mass | 69.11 g/mol | Legacy Database |
| cas-boiling-point | 90.5 °C None | Legacy Database |
| cas-canonical-smile | C1=CCNC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JVQIKJMSUIMUDI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Pyrroline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.009699999999995 | RDKit |