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Molecule
2-[(2-Aminoethyl)Amino]-5-Nitropyridine
CAS: 29602-39-9 · C7H10N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29602-39-9
- Molecular Formula
- C7H10N4O2
- Molecular Mass
- 182.18 g/mol
Identifiers
CAS Registry Number
29602-39-9
SMILES
NCCN=c1ccc([N+](=O)[O-])c[nH]1
InChI Key
ODHSPTHLPCXPTL-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-[(2-Aminoethyl)Amino]-5-Nitropyridine Synonym
- 1,2-Ethanediamine, N1-(5-nitro-2-pyridinyl)- Synonym
- Pyridine, 2-[(2-aminoethyl)amino]-5-nitro- Synonym
- 1,2-Ethanediamine, N-(5-nitro-2-pyridinyl)- Synonym
- N1-(5-Nitro-2-pyridinyl)-1,2-ethanediamine Synonym
- 2-(β-Aminoethylamino)-5-nitropyridine Synonym
- 2-[(2-Aminoethyl)amino]-5-nitropyridine Synonym
- N1-(5-Nitropyrid-2-yl)ethane-1,2-diamine Synonym
- (2-Aminoethyl)(5-nitro-2-pyridyl)amine Synonym
- (2-((5-Nitropyridin-2-yl)amino)ethyl)amine Synonym
- N-(5-Nitropyridin-2-yl)ethane-1,2-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.18 g/mol | CAS Common Chemistry |
| 182.183 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 |
| 88.68 Ų | chempirical lib | |
| LogP | -0.21770000000000017 | RDKit |
| -0.2177 | RDKit | |
| Molar Refractivity | 46.931500000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 182.08037556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 182.18 g/mol. Edit any field — others recompute live.
