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2-Nitro-3-Pyridinamine
CAS: 13269-19-7 | C5H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13269-19-7
- Molecular Formula
- C5H5N3O2
- Molecular Mass
- 139.11 g/mol
Identifiers
CAS Registry Number
13269-19-7
SMILES
Nc1cccnc1[N+](=O)[O-]
InChI Key
GZBKVUGZEAJYHH-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N3O2/c6-4-2-1-3-7-5(4)8(9)10/h1-3H,6H2
Names and Synonyms
- 2-Nitro-3-Pyridinamine Synonym
- 3-Pyridinamine, 2-nitro- Synonym
- 2-Nitro-3-aminopyridine Synonym
- 2-Nitropyridin-3-amine Synonym
- (2-Nitropyridin-3-yl)amine Synonym
- Pyridine, 3-amino-2-nitro- Synonym
- 2-Nitro-3-pyridinamine Synonym
- 3-Amino-2-nitropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.11 g/mol | CAS Common Chemistry |
| 139.114 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=NC=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N3O2/c6-4-2-1-3-7-5(4)8(9)10/h1-3H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GZBKVUGZEAJYHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-184 °C | CAS Common Chemistry |
| Name | 2-Nitro-3-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.05 Ų | RDKit |
| 76.68 Ų | chempirical lib | |
| LogP | 0.572 | RDKit |
| Molar Refractivity | 35.30380000000001 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 139.0381764 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
Related
Related molecules
Other compounds with formula C5H5N3O2.
