Back to Search
1H-Pyrrole-1-Carboxylic Acid, Methyl Ester
CAS: 4277-63-8 | C6H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4277-63-8
Molecular Formula:
C6H7NO2
Molecular Mass:
125.13 g/mol
Names and Synonyms:
1H-Pyrrole-1-Carboxylic Acid, Methyl Ester
1H-Pyrrole-1-carboxylic acid, methyl ester
Pyrrole-1-carboxylic acid, methyl ester
Methyl 1-pyrrolecarboxylate
N-(Methoxycarbonyl)pyrrole
N-Carbomethoxypyrrole
Methyl 1H-pyrrole-1-carboxylate
Identifiers:
SMILES:
COC(=O)n1cccc1
InChI:
InChI=1S/C6H7NO2/c1-9-6(8)7-4-2-3-5-7/h2-5H,1H3
Key Properties
Boiling Point
168-170 °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 | 125.13 g/mol | CAS Common Chemistry |
| 125.12699999999997 g/mol | RDKit | |
| 125.047678464 g/mol | RDKit | |
| Boiling Point | 168-170 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)N1C=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2/c1-9-6(8)7-4-2-3-5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MORALDOSFHZOQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Pyrrole-1-carboxylic acid, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 31.23 Ų | RDKit |
| LogP | 1.1025999999999998 | RDKit |
| Molar Refractivity | 32.23499999999999 | RDKit |
