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Molecule
1-Methyl-1H-Pyrrole-2-Acetonitrile
CAS: 24437-41-0 · C7H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24437-41-0
- Molecular Formula
- C7H8N2
- Molecular Mass
- 120.16 g/mol
Identifiers
CAS Registry Number
24437-41-0
SMILES
Cn1cccc1CC#N
InChI Key
ROSYAUHHRKAPHX-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2/c1-9-6-2-3-7(9)4-5-8/h2-3,6H,4H2,1H3
Names and Synonyms
- 1-Methyl-1H-Pyrrole-2-Acetonitrile Synonym
- 1H-Pyrrole-2-acetonitrile, 1-methyl- Synonym
- Pyrrole-2-acetonitrile, 1-methyl- Synonym
- 1-Methyl-1H-pyrrole-2-acetonitrile Synonym
- 1-Methylpyrrole-2-acetonitrile Synonym
- 2-(1-Methyl-pyrrol-2-yl)acetonitrile Synonym
- 2-(1-Methyl-1H-pyrrol-2-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.16 g/mol | CAS Common Chemistry |
| 120.155 g/mol | RDKit | |
| 121.163 g/mol | chempirical lib | |
| 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 |
| 1 | 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 |
| 1.0912 | RDKit | |
| Molar Refractivity | 34.73 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 120.06874825599999 g/mol | RDKit |
| Boiling Point | 90-92 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 120.16 g/mol. Edit any field — others recompute live.
