Back to Search
1-Methyl-1H-Pyrrole-2-Carboxaldehyde
CAS: 1192-58-1 | C6H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1192-58-1
Molecular Formula:
C6H7NO
Molecular Mass:
109.13 g/mol
Names and Synonyms:
1-Methyl-1H-Pyrrole-2-Carboxaldehyde
1H-Pyrrole-2-carboxaldehyde, 1-methyl-
Pyrrole-2-carboxaldehyde, 1-methyl-
1-Methyl-1H-pyrrole-2-carboxaldehyde
1-Methyl-2-formylpyrrole
N-Methyl-2-formylpyrrole
N-Methylpyrrole-2-carboxaldehyde
2-Formyl-1-methylpyrrole
1-Methylpyrrole-2-carboxaldehyde
N-Methyl-2-pyrrolylcarboxaldehyde
N-Methyl-2-pyrrolaldehyde
N-Methylpyrrole-2-carbaldehyde
2-Formyl-N-methylpyrrole
NSC 72386
N-Methyl-2-pyrrolecarboxaldehyde
1-Methyl-1H-pyrrole-2-carbaldehyde
1-Methylpyrrole-2-carbaldehyde
Identifiers:
SMILES:
Cn1cccc1C=O
InChI:
InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3
Key Properties
Boiling Point
75.6 °C @ Press: 12-13 Torr
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 | 109.13 g/mol | CAS Common Chemistry |
| 109.12799999999999 g/mol | RDKit | |
| 109.052763844 g/mol | RDKit | |
| Boiling Point | 75.6 °C @ Press: 12-13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OUKQTRFCDKSEPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-1H-pyrrole-2-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 0.8375999999999999 | RDKit |
| Molar Refractivity | 30.80049999999999 | RDKit |
