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1H-Pyrrole-2-Acetic Acid, 1-Methyl-, Methyl Ester
CAS: 51856-79-2 | C8H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51856-79-2
Molecular Formula:
C8H11NO2
Molecular Weight:
153.18099999999998 g/mol
Names and Synonyms:
1H-Pyrrole-2-Acetic Acid, 1-Methyl-, Methyl Ester
(1-Methyl-1H-pyrrol-2-yl)-acetic acid methyl ester
Methyl 2-(1-methyl-1H-pyrrol-2-yl)acetate
Methyl (1-methyl-1H-pyrrol-2-yl)acetate
Methyl 2-(1-methylpyrrol-2-yl)acetate
1-Methyl-2-pyrroleacetic acid methyl ester
Methyl (1-methylpyrrol-2-yl)acetate
Methyl 1-methyl-1H-pyrrole-2-acetate
Methyl 1-methylpyrrole-2-acetate
Methyl N-methyl-2-pyrrolylacetate
1H-Pyrrole-2-acetic acid, 1-methyl-, methyl ester
Identifiers:
SMILES:
COC(=O)Cc1cccn1C
InChI:
InChI=1S/C8H11NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h3-5H,6H2,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | cas-inchi-key | InChIKey=CGYVDYLHQYNGFC-UHFFFAOYSA-N | Legacy Database |
| LogP | 0.7405999999999999 | RDKit | |
| cas-name | 1H-Pyrrole-2-acetic acid, 1-methyl-, methyl ester | Legacy Database | |
| molecular_mass | 153.18 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(OC)CC1=CC=CN1C | Legacy Database | |
| cas-inchi | InChI=1S/C8H11NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h3-5H,6H2,1-2H3 | Legacy Database | |
| Molecular | Molecular Weight | 153.18099999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.078978592 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 31.23 Ų | RDKit |
| Molar | Molar Refractivity | 41.13300000000002 | RDKit |
