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2-[(2-Aminoethyl)Amino]-5-Nitropyridine
CAS: 29602-39-9 | C7H10N4O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
29602-39-9
Molecular Formula:
C7H10N4O2
Molecular Mass:
182.18 g/mol
Names and Synonyms:
2-[(2-Aminoethyl)Amino]-5-Nitropyridine
1,2-Ethanediamine, N1-(5-nitro-2-pyridinyl)-
Pyridine, 2-[(2-aminoethyl)amino]-5-nitro-
1,2-Ethanediamine, N-(5-nitro-2-pyridinyl)-
N1-(5-Nitro-2-pyridinyl)-1,2-ethanediamine
2-(β-Aminoethylamino)-5-nitropyridine
2-[(2-Aminoethyl)amino]-5-nitropyridine
N1-(5-Nitropyrid-2-yl)ethane-1,2-diamine
(2-Aminoethyl)(5-nitro-2-pyridyl)amine
(2-((5-Nitropyridin-2-yl)amino)ethyl)amine
N-(5-Nitropyridin-2-yl)ethane-1,2-diamine
Identifiers:
SMILES:
NCCN=c1ccc([N+](=O)[O-])c[nH]1
InChI:
InChI=1S/C7H10N4O2/c8-3-4-9-7-2-1-6(5-10-7)11(12)13/h1-2,5H,3-4,8H2,(H,9,10)
Key Properties
Melting Point
123 °C
CAS Common Chemistry
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 | 182.18 g/mol | CAS Common Chemistry |
| 182.183 g/mol | RDKit | |
| 182.08037556 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(C=C1)NCCN | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N4O2/c8-3-4-9-7-2-1-6(5-10-7)11(12)13/h1-2,5H,3-4,8H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ODHSPTHLPCXPTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123 °C | CAS Common Chemistry |
| Name | 2-[(2-Aminoethyl)amino]-5-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.31 Ų | RDKit |
| LogP | -0.21770000000000017 | RDKit |
| Molar Refractivity | 46.931500000000014 | RDKit |
