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Molecule
6-Bromoimidazo[1,2-A]Pyrimidine
CAS: 865156-68-9 · C6H4BrN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 865156-68-9
- Molecular Formula
- C6H4BrN3
- Molecular Mass
- 198.02 g/mol
Identifiers
CAS Registry Number
865156-68-9
SMILES
Brc1cnc2nccn2c1
InChI Key
BQMWMOQCMFLRQQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrN3/c7-5-3-9-6-8-1-2-10(6)4-5/h1-4H
Names and Synonyms
- 6-Bromoimidazo[1,2-A]Pyrimidine Systematic Name
- Imidazo[1,2-a]pyrimidine, 6-bromo- Synonym
- 6-Bromoimidazo[1,2-a]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.02 g/mol | CAS Common Chemistry |
| 198.02300000000002 g/mol | RDKit | |
| 198.023 g/mol | RDKit | |
| 199.031 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=NC2=NC=CN2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrN3/c7-5-3-9-6-8-1-2-10(6)4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BQMWMOQCMFLRQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromoimidazo[1,2-a]pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.19 Ų | RDKit |
| LogP | 1.4917999999999993 | RDKit |
| 1.4918 | RDKit | |
| Molar Refractivity | 40.68700000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.958859228 g/mol | RDKit |
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
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MW = 198.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
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