Back to Search
Molecule
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 Mass
- 153.18 g/mol
Identifiers
CAS Registry Number
51856-79-2
SMILES
COC(=O)Cc1cccn1C
InChI Key
CGYVDYLHQYNGFC-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h3-5H,6H2,1-2H3
Names and Synonyms
- 1H-Pyrrole-2-Acetic Acid, 1-Methyl-, Methyl Ester Systematic Name
- 1H-Pyrrole-2-acetic acid, 1-methyl-, methyl ester Synonym
- Methyl N-methyl-2-pyrrolylacetate Synonym
- Methyl 1-methylpyrrole-2-acetate Synonym
- Methyl 1-methyl-1H-pyrrole-2-acetate Synonym
- Methyl (1-methylpyrrol-2-yl)acetate Synonym
- 1-Methyl-2-pyrroleacetic acid methyl ester Synonym
- Methyl 2-(1-methylpyrrol-2-yl)acetate Synonym
- Methyl (1-methyl-1H-pyrrol-2-yl)acetate Synonym
- Methyl 2-(1-methyl-1H-pyrrol-2-yl)acetate Synonym
- (1-Methyl-1H-pyrrol-2-yl)-acetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.18 g/mol | CAS Common Chemistry |
| 153.18099999999998 g/mol | RDKit | |
| 153.181 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC1=CC=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h3-5H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CGYVDYLHQYNGFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Pyrrole-2-acetic acid, 1-methyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 31.23 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 0.7405999999999999 | RDKit |
| 0.7406 | RDKit | |
| Molar Refractivity | 41.13300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 153.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 153.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO2.
