About 2-nitroethane-1,1-diamine
2-nitroethane-1,1-diamine (PubChem CID 87642160) has the molecular formula C2H7N3O2
and a molecular weight of 105.10 g/mol. Its IUPAC name is 2-nitroethane-1,1-diamine.
Molecular Properties
| Compound Name | 2-nitroethane-1,1-diamine |
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| PubChem CID | 87642160 |
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| Molecular Formula | C2H7N3O2 |
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| Molecular Weight | 105.10 g/mol |
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| Exact Mass | 105.05 |
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| IUPAC Name | 2-nitroethane-1,1-diamine |
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| SMILES | NC(N)C[N+](=O)[O-] |
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| InChI | InChI=1S/C2H7N3O2/c3-2(4)1-5(6)7/h2H,1,3-4H2 |
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| InChIKey | JDXRSPWAJJOTGZ-UHFFFAOYSA-N |
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| XLogP | -1.49 |
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| TPSA | 95.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 105.10 |
| LogP ≤ 5 | -1.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-nitroethane-1,1-diamine?
The IUPAC name of 2-nitroethane-1,1-diamine (CID 87642160) is 2-nitroethane-1,1-diamine.
What is the SMILES notation for 2-nitroethane-1,1-diamine?
The canonical SMILES for 2-nitroethane-1,1-diamine is NC(N)C[N+](=O)[O-].
What is the InChIKey of 2-nitroethane-1,1-diamine?
The InChIKey is JDXRSPWAJJOTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7N3O2/c3-2(4)1-5(6)7/h2H,1,3-4H2.
What are the key properties of 2-nitroethane-1,1-diamine?
2-nitroethane-1,1-diamine has a molecular weight of 105.10 g/mol, XLogP of -1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroethane-1,1-diamine is sourced from PubChem (CID 87642160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).