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Molecule
Pyrrole-3-Carboxylic Acid
CAS: 931-03-3 · C5H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 931-03-3
- Molecular Formula
- C5H5NO2
- Molecular Mass
- 111.10 g/mol
Identifiers
CAS Registry Number
931-03-3
SMILES
O=C(O)c1cc[nH]c1
InChI Key
DOYOPBSXEIZLRE-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)
Names and Synonyms
- Pyrrole-3-Carboxylic Acid Synonym
- 1H-Pyrrole-3-carboxylic acid Synonym
- Pyrrole-3-carboxylic acid Synonym
- 3-Carboxypyrrole 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 | |
| 112.108 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=DOYOPBSXEIZLRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C | CAS Common Chemistry |
| Name | Pyrrole-3-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 | |
| 49.3 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 111.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NO2.
