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Molecule
4-Bromo-1-Methyl-1H-Imidazole-5-Carboxaldehyde
CAS: 141524-74-5 · C5H5BrN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141524-74-5
- Molecular Formula
- C5H5BrN2O
- Molecular Mass
- 189.01 g/mol
Identifiers
CAS Registry Number
141524-74-5
SMILES
Cn1cnc(Br)c1C=O
InChI Key
MBLIXONXVCDFMO-UHFFFAOYSA-N
InChI
InChI=1S/C5H5BrN2O/c1-8-3-7-5(6)4(8)2-9/h2-3H,1H3
Names and Synonyms
- 4-Bromo-1-Methyl-1H-Imidazole-5-Carboxaldehyde Synonym
- 1H-Imidazole-5-carboxaldehyde, 4-bromo-1-methyl- Synonym
- 4-Bromo-1-methyl-1H-imidazole-5-carboxaldehyde Synonym
- 4-Bromo-1-methylimidazole-5-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.01 g/mol | CAS Common Chemistry |
| 189.012 g/mol | RDKit | |
| 190.02 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=C(Br)N=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BrN2O/c1-8-3-7-5(6)4(8)2-9/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MBLIXONXVCDFMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-1-methyl-1H-imidazole-5-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 0.9950999999999999 | RDKit |
| 0.9951 | RDKit | |
| 0.92 | chempirical lib | |
| Molar Refractivity | 36.29550000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 187.95852488 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
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
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MW = 189.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5BrN2O.
