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Molecule
Pyrrole-2-Carbonitrile
CAS: 4513-94-4 · C5H4N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4513-94-4
- Molecular Formula
- C5H4N2
- Molecular Mass
- 92.10 g/mol
Identifiers
CAS Registry Number
4513-94-4
SMILES
N#Cc1ccc[nH]1
InChI Key
BQMPGKPTOHKYHS-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H
Names and Synonyms
- Pyrrole-2-Carbonitrile Common Name
- 1H-Pyrrole-2-carbonitrile Synonym
- Pyrrole-2-carbonitrile Synonym
- 2-Cyanopyrrole Synonym
- NSC 106054 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.10 g/mol | CAS Common Chemistry |
| 92.10099999999998 g/mol | RDKit | |
| 92.101 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H | CAS Common Chemistry |
| InChI Key | InChIKey=BQMPGKPTOHKYHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyrrole-2-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.58 Ų | RDKit |
| LogP | 0.88638 | RDKit |
| 0.8864 | RDKit | |
| Molar Refractivity | 25.5077 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 92.037448128 g/mol | RDKit |
| Boiling Point | 89-90 °C @ 1.6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 92.10 g/mol. Edit any field — others recompute live.
