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5-Formyl-2,4-Dimethyl-1H-Pyrrole-3-Carboxylic Acid
CAS: 253870-02-9 | C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
253870-02-9
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
5-Formyl-2,4-Dimethyl-1H-Pyrrole-3-Carboxylic Acid
1H-Pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-
5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
5-Formyl-2,4-dimethylpyrrole-3-carboxylic acid
2,4-Dimethyl-5-formyl-1H-pyrrole-3-carboxylic acid
2,4-Dimethyl-5-formylpyrrole-3-carboxylic acid
Identifiers:
SMILES:
Cc1[nH]c(C=O)c(C)c1C(=O)O
InChI:
InChI=1S/C8H9NO3/c1-4-6(3-10)9-5(2)7(4)8(11)12/h3,9H,1-2H3,(H,11,12)
Key Properties
Melting Point
286 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| 167.058243148 g/mol | RDKit | |
| Canonical SMILES | O=CC=1NC(=C(C(=O)O)C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-4-6(3-10)9-5(2)7(4)8(11)12/h3,9H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YCIHQDVIAISDPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 286 °C (decomp) | CAS Common Chemistry |
| Name | 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.16 Ų | RDKit |
| LogP | 1.14224 | RDKit |
| Molar Refractivity | 42.61350000000001 | RDKit |
