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Molecule
1-Methyl-1H-Pyrrole-2-Carboxaldehyde
CAS: 1192-58-1 · C6H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1192-58-1
- Molecular Formula
- C6H7NO
- Molecular Mass
- 109.13 g/mol
Identifiers
CAS Registry Number
1192-58-1
SMILES
Cn1cccc1C=O
InChI Key
OUKQTRFCDKSEPL-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3
Names and Synonyms
- 1-Methyl-1H-Pyrrole-2-Carboxaldehyde Systematic Name
- 1H-Pyrrole-2-carboxaldehyde, 1-methyl- Synonym
- Pyrrole-2-carboxaldehyde, 1-methyl- Synonym
- 1-Methyl-1H-pyrrole-2-carboxaldehyde Synonym
- 1-Methyl-2-formylpyrrole Synonym
- N-Methyl-2-formylpyrrole Synonym
- N-Methylpyrrole-2-carboxaldehyde Synonym
- 2-Formyl-1-methylpyrrole Synonym
- 1-Methylpyrrole-2-carboxaldehyde Synonym
- N-Methyl-2-pyrrolylcarboxaldehyde Synonym
- N-Methyl-2-pyrrolaldehyde Synonym
- N-Methylpyrrole-2-carbaldehyde Synonym
- 2-Formyl-N-methylpyrrole Synonym
- NSC 72386 Synonym
- N-Methyl-2-pyrrolecarboxaldehyde Synonym
- 1-Methyl-1H-pyrrole-2-carbaldehyde Synonym
- 1-Methylpyrrole-2-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.13 g/mol | CAS Common Chemistry |
| 109.12799999999999 g/mol | RDKit | |
| 109.128 g/mol | RDKit | |
| 110.136 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CC=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OUKQTRFCDKSEPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-1H-pyrrole-2-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 0.8375999999999999 | RDKit |
| 0.8376 | RDKit | |
| 0.86 | chempirical lib | |
| Molar Refractivity | 30.80049999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 109.052763844 g/mol | RDKit |
| Boiling Point | 75.6 °C @ 12-13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 109.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO.
