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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 Weight:
109.12799999999999 g/mol
Names and Synonyms:
1-Methyl-1H-Pyrrole-2-Carboxaldehyde
1-Methylpyrrole-2-carbaldehyde
1-Methyl-1H-pyrrole-2-carbaldehyde
N-Methyl-2-pyrrolecarboxaldehyde
NSC 72386
2-Formyl-N-methylpyrrole
N-Methylpyrrole-2-carbaldehyde
N-Methyl-2-pyrrolaldehyde
N-Methyl-2-pyrrolylcarboxaldehyde
1-Methylpyrrole-2-carboxaldehyde
2-Formyl-1-methylpyrrole
N-Methylpyrrole-2-carboxaldehyde
N-Methyl-2-formylpyrrole
1-Methyl-2-formylpyrrole
1-Methyl-1H-pyrrole-2-carboxaldehyde
Pyrrole-2-carboxaldehyde, 1-methyl-
1H-Pyrrole-2-carboxaldehyde, 1-methyl-
Identifiers:
SMILES:
Cn1cccc1C=O
InChI:
InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 109.12799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 22.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8375999999999999 | RDKit |
| molecular_mass | 109.13 g/mol | Legacy Database |
| cas-boiling-point | 75.6 °C @ Press: 12-13 Torr None | Legacy Database |
| cas-canonical-smile | O=CC1=CC=CN1C None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OUKQTRFCDKSEPL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Methyl-1H-pyrrole-2-carboxaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.80049999999999 | RDKit |
