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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 Mass:
120.16 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
Key Properties
Boiling Point
90-92 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
28-29 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.16 g/mol | CAS Common Chemistry |
| 120.155 g/mol | RDKit | |
| 120.06874825599999 g/mol | RDKit | |
| Boiling Point | 90-92 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2/c1-9-6-2-3-7(9)4-5-8/h2-3,6H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ROSYAUHHRKAPHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28-29 °C | CAS Common Chemistry |
| Name | 1-Methyl-1H-pyrrole-2-acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.72 Ų | RDKit |
| LogP | 1.09118 | RDKit |
| Molar Refractivity | 34.73 | RDKit |
