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Molecule
1-Pyrrolidinecarbonitrile
CAS: 1530-88-7 · C5H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1530-88-7
- Molecular Formula
- C5H8N2
- Molecular Mass
- 96.13 g/mol
Identifiers
CAS Registry Number
1530-88-7
SMILES
N#CN1CCCC1
InChI Key
QJRYYOWARFCJQZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2/c6-5-7-3-1-2-4-7/h1-4H2
Names and Synonyms
- 1-Pyrrolidinecarbonitrile Synonym
- 1-Pyrrolidinecarbonitrile Synonym
- Tetramethylenecyanamide Synonym
- 1-Cyanopyrrolidine Synonym
- N-Cyanopyrrolidine Synonym
- Pyrrolidinocarbonitrile Synonym
- 1-Pyrrolidinylcyanamide Synonym
- NSC 44225 Synonym
- 1-Pyrrolidinecyanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.13 g/mol | CAS Common Chemistry |
| 96.13300000000001 g/mol | RDKit | |
| 96.133 g/mol | RDKit | |
| Canonical SMILES | N#CN1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2/c6-5-7-3-1-2-4-7/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QJRYYOWARFCJQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Pyrrolidinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 0.56328 | RDKit |
| 0.5633 | RDKit | |
| Molar Refractivity | 26.419999999999987 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 96.06874825599999 g/mol | RDKit |
| Boiling Point | 107-110 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 96.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8N2.
