Back to Search
Molecule
2,5-Dimethyl-1-Phenyl-1H-Pyrrole-3-Carboxaldehyde
CAS: 83-18-1 · C13H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83-18-1
- Molecular Formula
- C13H13NO
- Molecular Mass
- 199.25 g/mol
Identifiers
CAS Registry Number
83-18-1
SMILES
Cc1cc(C=O)c(C)n1-c1ccccc1
InChI Key
LNROIXNEIZSESG-UHFFFAOYSA-N
InChI
InChI=1S/C13H13NO/c1-10-8-12(9-15)11(2)14(10)13-6-4-3-5-7-13/h3-9H,1-2H3
Names and Synonyms
- 2,5-Dimethyl-1-Phenyl-1H-Pyrrole-3-Carboxaldehyde Synonym
- 1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl- Synonym
- Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl- Synonym
- 2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carboxaldehyde Synonym
- 3-Formyl-2,5-dimethyl-1-phenylpyrrole Synonym
- 2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde Synonym
- NSC 68230 Synonym
- 2,5-Dimethyl-1-phenylpyrrole-3-carbaldehyde Synonym
- 2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.25 g/mol | CAS Common Chemistry |
| 199.25300000000001 g/mol | RDKit | |
| 199.253 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(N(C=2C=CC=CC2)C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO/c1-10-8-12(9-15)11(2)14(10)13-6-4-3-5-7-13/h3-9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LNROIXNEIZSESG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-90 °C (decomp) | CAS Common Chemistry |
| Name | 2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| 20.08 Ų | chempirical lib | |
| LogP | 2.9066400000000012 | RDKit |
| 2.9066 | RDKit | |
| Molar Refractivity | 60.630500000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 199.099714036 g/mol | RDKit |
| Boiling Point | 190 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 199.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13NO.
