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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 Weight:
111.09999999999998 g/mol
Names and Synonyms:
Pyrrole-3-Carboxylic Acid
1H-Pyrrole-3-carboxylic acid
Pyrrole-3-carboxylic acid
3-Carboxypyrrole
Identifiers:
SMILES:
O=C(O)c1cc[nH]c1
InChI:
InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 111.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=1C=CNC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=DOYOPBSXEIZLRE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 161 °C None | Legacy Database |
| cas-name | Pyrrole-3-carboxylic acid None | Legacy Database |
| LogP | 0.7128999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.09999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.751999999999995 | RDKit |
