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1-Methyl-1H-Pyrrole-2-Acetonitrile
CAS: 24437-41-0 | C7H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24437-41-0
Molecular Formula:
C7H8N2
Molecular Weight:
120.155 g/mol
Names and Synonyms:
1-Methyl-1H-Pyrrole-2-Acetonitrile
1H-Pyrrole-2-acetonitrile, 1-methyl-
Pyrrole-2-acetonitrile, 1-methyl-
1-Methyl-1H-pyrrole-2-acetonitrile
1-Methylpyrrole-2-acetonitrile
2-(1-Methyl-pyrrol-2-yl)acetonitrile
2-(1-Methyl-1H-pyrrol-2-yl)acetonitrile
Identifiers:
SMILES:
Cn1cccc1CC#N
InChI:
InChI=1S/C7H8N2/c1-9-6-2-3-7(9)4-5-8/h2-3,6H,4H2,1H3
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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 120.16 g/mol | Legacy Database |
| cas-boiling-point | 90-92 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC1=CC=CN1C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8N2/c1-9-6-2-3-7(9)4-5-8/h2-3,6H,4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ROSYAUHHRKAPHX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 28-29 °C None | Legacy Database |
| cas-name | 1-Methyl-1H-pyrrole-2-acetonitrile None | Legacy Database |
| LogP | 1.09118 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.155 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.06874825599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 28.72 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.73 | RDKit |
