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1-Methyl-1H-Pyrrole-2-Carboxylic Acid
CAS: 6973-60-0 | C6H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6973-60-0
Molecular Formula:
C6H7NO2
Molecular Weight:
125.12699999999998 g/mol
Names and Synonyms:
1-Methyl-1H-Pyrrole-2-Carboxylic Acid
N-Methyl-2-pyrrolcarboxylic acid
NSC 40289
1-Methyl-2-pyrrolecarboxylic acid
N-Methyl-2-pyrrolecarboxylic acid
1-Methyl-1H-pyrrole-2-carboxylic acid
Pyrrole-2-carboxylic acid, 1-methyl-
1H-Pyrrole-2-carboxylic acid, 1-methyl-
Identifiers:
SMILES:
Cn1cccc1C(=O)O
InChI:
InChI=1S/C6H7NO2/c1-7-4-2-3-5(7)6(8)9/h2-4H,1H3,(H,8,9)
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 | 125.12699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.047678464 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 | 1 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 | 42.230000000000004 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7232999999999999 | RDKit |
| molecular_mass | 125.13 g/mol | Legacy Database |
| cas-boiling-point | 135-137 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C1=CC=CN1C None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NO2/c1-7-4-2-3-5(7)6(8)9/h2-4H,1H3,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=ILAOVOOZLVGAJF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 135-136 °C None | Legacy Database |
| cas-name | 1-Methyl-1H-pyrrole-2-carboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.37229999999999 | RDKit |
