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Molecule
1-Methyl-1H-Pyrrole-2-Carboxylic Acid
CAS: 6973-60-0 · C6H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6973-60-0
- Molecular Formula
- C6H7NO2
- Molecular Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
6973-60-0
SMILES
Cn1cccc1C(=O)O
InChI Key
ILAOVOOZLVGAJF-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO2/c1-7-4-2-3-5(7)6(8)9/h2-4H,1H3,(H,8,9)
Names and Synonyms
- 1-Methyl-1H-Pyrrole-2-Carboxylic Acid Systematic Name
- 1H-Pyrrole-2-carboxylic acid, 1-methyl- Synonym
- Pyrrole-2-carboxylic acid, 1-methyl- Synonym
- 1-Methyl-1H-pyrrole-2-carboxylic acid Synonym
- N-Methyl-2-pyrrolecarboxylic acid Synonym
- 1-Methyl-2-pyrrolecarboxylic acid Synonym
- NSC 40289 Synonym
- N-Methyl-2-pyrrolcarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.12699999999998 g/mol | RDKit | |
| 125.127 g/mol | RDKit | |
| 126.135 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2/c1-7-4-2-3-5(7)6(8)9/h2-4H,1H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ILAOVOOZLVGAJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Name | 1-Methyl-1H-pyrrole-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.230000000000004 Ų | RDKit |
| 42.23 Ų | RDKit | |
| LogP | 0.7232999999999999 | RDKit |
| 0.7233 | RDKit | |
| Molar Refractivity | 32.37229999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 125.047678464 g/mol | RDKit |
| Boiling Point | 135-137 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 125.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO2.
