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Pyrrole-2-Carbonitrile
CAS: 4513-94-4 | C5H4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4513-94-4
Molecular Formula:
C5H4N2
Molecular Weight:
92.10099999999998 g/mol
Names and Synonyms:
Pyrrole-2-Carbonitrile
Common Name
NSC 106054
Synonym
2-Cyanopyrrole
Synonym
Pyrrole-2-carbonitrile
Synonym
1H-Pyrrole-2-carbonitrile
Synonym
Identifiers:
SMILES:
N#Cc1ccc[nH]1
InChI:
InChI=1S/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H
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 | 92.10099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 92.037448128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 39.58 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.88638 | RDKit |
| molecular_mass | 92.10 g/mol | Legacy Database |
| cas-boiling-point | 89-90 °C @ Press: 1.6 Torr None | Legacy Database |
| cas-canonical-smile | N#CC1=CC=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H None | Legacy Database |
| cas-inchi-key | InChIKey=BQMPGKPTOHKYHS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Pyrrole-2-carbonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.5077 | RDKit |