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Molecule
Pyrrole-2-Carboxylic Acid
CAS: 634-97-9 · C5H5NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 634-97-9
- Molecular Formula
- C5H5NO2
- Molecular Mass
- 111.10 g/mol
Identifiers
CAS Registry Number
634-97-9
SMILES
O=C(O)c1ccc[nH]1
InChI Key
WRHZVMBBRYBTKZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
Names and Synonyms
- Pyrrole-2-Carboxylic Acid Common Name
- 1H-Pyrrole-2-carboxylic acid Synonym
- Pyrrole-2-carboxylic acid Synonym
- Minaline Synonym
- Minalin Synonym
- 2-Minaline Synonym
- 2-Mialine Synonym
- NSC 48130 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.10 g/mol | CAS Common Chemistry |
| 111.09999999999998 g/mol | RDKit | |
| 111.1 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrrole-2-carboxylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=WRHZVMBBRYBTKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206 °C (decomp) | CAS Common Chemistry |
| Name | Pyrrole-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| 53.09 Ų | RDKit | |
| 49.33 Ų | chempirical lib | |
| LogP | 0.7128999999999999 | RDKit |
| 0.7129 | RDKit | |
| Molar Refractivity | 27.751999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 111.0320284 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
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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
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MW = 111.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NO2.
