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Molecule
5-Bromo-6-Methyl-2,3-Pyridinediamine
CAS: 59352-90-8 · C6H8BrN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59352-90-8
- Molecular Formula
- C6H8BrN3
- Molecular Mass
- 202.05 g/mol
Identifiers
CAS Registry Number
59352-90-8
SMILES
Cc1nc(N)c(N)cc1Br
InChI Key
XFHAYQGHHKCVBA-UHFFFAOYSA-N
InChI
InChI=1S/C6H8BrN3/c1-3-4(7)2-5(8)6(9)10-3/h2H,8H2,1H3,(H2,9,10)
Names and Synonyms
- 5-Bromo-6-Methyl-2,3-Pyridinediamine Synonym
- 2,3-Pyridinediamine, 5-bromo-6-methyl- Synonym
- 2-Picoline, 5,6-diamino-3-bromo- Synonym
- 5-Bromo-6-methyl-2,3-pyridinediamine Synonym
- 3-Bromo-5,6-diamino-2-picoline Synonym
- 5-Bromo-6-methylpyridine-2,3-diamine Synonym
- 2,3-Diamino-5-bromo-6-methylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.05 g/mol | CAS Common Chemistry |
| 202.055 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC(N)=C(N=C1C)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8BrN3/c1-3-4(7)2-5(8)6(9)10-3/h2H,8H2,1H3,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=XFHAYQGHHKCVBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-6-methyl-2,3-pyridinediamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.92999999999999 Ų | RDKit |
| 64.93 Ų | RDKit | |
| 64.4 Ų | chempirical lib | |
| LogP | 1.3169199999999999 | RDKit |
| 1.3169 | RDKit | |
| Molar Refractivity | 45.4988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 200.990159356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 202.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8BrN3.
