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Molecule
3-Acetyl-4,5-Dimethyl-1H-Pyrrole-2-Carboxylic Acid
CAS: 2386-33-6 · C9H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2386-33-6
- Molecular Formula
- C9H11NO3
- Molecular Mass
- 181.19 g/mol
Identifiers
CAS Registry Number
2386-33-6
SMILES
CC(=O)c1c(C(=O)O)[nH]c(C)c1C
InChI Key
PPSGKMWFWAXDHT-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO3/c1-4-5(2)10-8(9(12)13)7(4)6(3)11/h10H,1-3H3,(H,12,13)
Names and Synonyms
- 3-Acetyl-4,5-Dimethyl-1H-Pyrrole-2-Carboxylic Acid Systematic Name
- 1H-Pyrrole-2-carboxylic acid, 3-acetyl-4,5-dimethyl- Synonym
- Pyrrole-2-carboxylic acid, 3-acetyl-4,5-dimethyl- Synonym
- 3-Acetyl-4,5-dimethyl-1H-pyrrole-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.19 g/mol | CAS Common Chemistry |
| 181.19099999999997 g/mol | RDKit | |
| 181.191 g/mol | RDKit | |
| 182.199 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1NC(=C(C1C(=O)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO3/c1-4-5(2)10-8(9(12)13)7(4)6(3)11/h10H,1-3H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=PPSGKMWFWAXDHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | 3-Acetyl-4,5-dimethyl-1H-pyrrole-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.5323399999999998 | RDKit |
| 1.5323 | RDKit | |
| Molar Refractivity | 47.23050000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 181.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 181.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO3.
