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Molecule
3-Bromoimidazo[1,2-A]Pyridine-6-Carboxylic Acid
CAS: 886362-00-1 · C8H5BrN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 886362-00-1
- Molecular Formula
- C8H5BrN2O2
- Molecular Mass
- 241.04 g/mol
Identifiers
CAS Registry Number
886362-00-1
SMILES
O=C(O)c1ccc2ncc(Br)n2c1
InChI Key
VLYJTINXFYEGOO-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrN2O2/c9-6-3-10-7-2-1-5(8(12)13)4-11(6)7/h1-4H,(H,12,13)
Names and Synonyms
- 3-Bromoimidazo[1,2-A]Pyridine-6-Carboxylic Acid Systematic Name
- Imidazo[1,2-a]pyridine-6-carboxylic acid, 3-bromo- Synonym
- 3-Bromoimidazo[1,2-a]pyridine-6-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.04 g/mol | CAS Common Chemistry |
| 241.04399999999998 g/mol | RDKit | |
| 241.044 g/mol | RDKit | |
| 242.052 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC2=NC=C(Br)N2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrN2O2/c9-6-3-10-7-2-1-5(8(12)13)4-11(6)7/h1-4H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=VLYJTINXFYEGOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromoimidazo[1,2-a]pyridine-6-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.599999999999994 Ų | RDKit |
| 54.6 Ų | RDKit | |
| LogP | 1.7949999999999997 | RDKit |
| 1.795 | RDKit | |
| Molar Refractivity | 49.85130000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 239.9534395 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 241.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5BrN2O2.
