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Molecule
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 Mass
- 69.11 g/mol
Identifiers
CAS Registry Number
109-96-6
SMILES
C1=CCNC1
InChI Key
JVQIKJMSUIMUDI-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 69.11 g/mol | CAS Common Chemistry |
| 69.107 g/mol | RDKit | |
| Boiling Point | 90.5 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CCNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JVQIKJMSUIMUDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Pyrroline | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 0.14579999999999999 | RDKit |
| 0.1458 | RDKit | |
| Molar Refractivity | 22.009699999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 69.057849224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 69.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7N.
