About 2H-pyridine-1,3-diamine
2H-pyridine-1,3-diamine (PubChem CID 67060954) has the molecular formula C5H9N3
and a molecular weight of 111.15 g/mol. Its IUPAC name is 2H-pyridine-1,3-diamine.
Molecular Properties
| Compound Name | 2H-pyridine-1,3-diamine |
|---|
| PubChem CID | 67060954 |
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| Molecular Formula | C5H9N3 |
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| Molecular Weight | 111.15 g/mol |
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| Exact Mass | 111.08 |
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| IUPAC Name | 2H-pyridine-1,3-diamine |
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| SMILES | NC1=CC=CN(N)C1 |
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| InChI | InChI=1S/C5H9N3/c6-5-2-1-3-8(7)4-5/h1-3H,4,6-7H2 |
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| InChIKey | CSFJNONRMLTUOZ-UHFFFAOYSA-N |
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| XLogP | -0.47 |
|---|
| TPSA | 55.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | |
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| Heavy Atoms | 8 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 111.15 |
| LogP ≤ 5 | -0.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2H-pyridine-1,3-diamine?
The IUPAC name of 2H-pyridine-1,3-diamine (CID 67060954) is 2H-pyridine-1,3-diamine.
What is the SMILES notation for 2H-pyridine-1,3-diamine?
The canonical SMILES for 2H-pyridine-1,3-diamine is NC1=CC=CN(N)C1.
What is the InChIKey of 2H-pyridine-1,3-diamine?
The InChIKey is CSFJNONRMLTUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3/c6-5-2-1-3-8(7)4-5/h1-3H,4,6-7H2.
What are the key properties of 2H-pyridine-1,3-diamine?
2H-pyridine-1,3-diamine has a molecular weight of 111.15 g/mol, XLogP of -0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyridine-1,3-diamine is sourced from PubChem (CID 67060954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).