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Molecule
1H-Pyrrole-1-Carboxylic Acid, Methyl Ester
CAS: 4277-63-8 · C6H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4277-63-8
- Molecular Formula
- C6H7NO2
- Molecular Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
4277-63-8
SMILES
COC(=O)n1cccc1
InChI Key
MORALDOSFHZOQS-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO2/c1-9-6(8)7-4-2-3-5-7/h2-5H,1H3
Names and Synonyms
- 1H-Pyrrole-1-Carboxylic Acid, Methyl Ester Synonym
- 1H-Pyrrole-1-carboxylic acid, methyl ester Synonym
- Pyrrole-1-carboxylic acid, methyl ester Synonym
- Methyl 1-pyrrolecarboxylate Synonym
- N-(Methoxycarbonyl)pyrrole Synonym
- N-Carbomethoxypyrrole Synonym
- Methyl 1H-pyrrole-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.12699999999997 g/mol | RDKit | |
| 125.127 g/mol | RDKit | |
| 126.135 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 1.1026 | RDKit | |
| Molar Refractivity | 32.23499999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 125.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 125.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO2.
