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Molecule
5-Formyl-2,4-Dimethyl-1H-Pyrrole-3-Carboxylic Acid
CAS: 253870-02-9 · C8H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 253870-02-9
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
253870-02-9
SMILES
Cc1[nH]c(C=O)c(C)c1C(=O)O
InChI Key
YCIHQDVIAISDPS-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-4-6(3-10)9-5(2)7(4)8(11)12/h3,9H,1-2H3,(H,11,12)
Names and Synonyms
- 5-Formyl-2,4-Dimethyl-1H-Pyrrole-3-Carboxylic Acid Synonym
- 1H-Pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl- Synonym
- 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid Synonym
- 5-Formyl-2,4-dimethylpyrrole-3-carboxylic acid Synonym
- 2,4-Dimethyl-5-formyl-1H-pyrrole-3-carboxylic acid Synonym
- 2,4-Dimethyl-5-formylpyrrole-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| 168.172 g/mol | chempirical lib | |
| 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 |
| 66.37 Ų | chempirical lib | |
| LogP | 1.14224 | RDKit |
| 1.1422 | RDKit | |
| Molar Refractivity | 42.61350000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 167.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 167.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
