Back to Search
5-Bromo-4-Chloro-3-Nitro-2-Pyridinamine
CAS: 942947-95-7 | C5H3BrClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
942947-95-7
Molecular Formula:
C5H3BrClN3O2
Molecular Mass:
252.46 g/mol
Names and Synonyms:
5-Bromo-4-Chloro-3-Nitro-2-Pyridinamine
2-Pyridinamine, 5-bromo-4-chloro-3-nitro-
5-Bromo-4-chloro-3-nitro-2-pyridinamine
2-Amino-5-bromo-4-chloro-3-nitropyridine
5-Bromo-4-chloro-3-nitropyridin-2-amine
Identifiers:
SMILES:
N=c1[nH]cc(Br)c(Cl)c1[N+](=O)[O-]
InChI:
InChI=1S/C5H3BrClN3O2/c6-2-1-9-5(8)4(3(2)7)10(11)12/h1H,(H2,8,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.46 g/mol | CAS Common Chemistry |
| 252.455 g/mol | RDKit | |
| 250.909716116 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=C(Cl)C(Br)=CN=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrClN3O2/c6-2-1-9-5(8)4(3(2)7)10(11)12/h1H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=BLGCPXIDEMLKMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-4-chloro-3-nitro-2-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.78 Ų | RDKit |
| LogP | 1.8182700000000003 | RDKit |
| Molar Refractivity | 46.01179999999999 | RDKit |
