About 3-amino-3-iminopropanoic acid
3-amino-3-iminopropanoic acid (PubChem CID 5050863) has the molecular formula C3H6N2O2
and a molecular weight of 102.09 g/mol. Its IUPAC name is 3-amino-3-iminopropanoic acid.
Molecular Properties
| Compound Name | 3-amino-3-iminopropanoic acid |
|---|
| PubChem CID | 5050863 |
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| Molecular Formula | C3H6N2O2 |
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| Molecular Weight | 102.09 g/mol |
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| Exact Mass | 102.04 |
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| IUPAC Name | 3-amino-3-iminopropanoic acid |
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| SMILES | [H]/N=C(\N)CC(=O)O |
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| InChI | InChI=1S/C3H6N2O2/c4-2(5)1-3(6)7/h1H2,(H3,4,5)(H,6,7) |
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| InChIKey | QHJJSLUZWHFHTK-UHFFFAOYSA-N |
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| XLogP | -0.60 |
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| TPSA | 87.17 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 2 |
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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 | 102.09 |
| LogP ≤ 5 | -0.60 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-amino-3-iminopropanoic acid?
The IUPAC name of 3-amino-3-iminopropanoic acid (CID 5050863) is 3-amino-3-iminopropanoic acid.
What is the SMILES notation for 3-amino-3-iminopropanoic acid?
The canonical SMILES for 3-amino-3-iminopropanoic acid is [H]/N=C(\N)CC(=O)O.
What is the InChIKey of 3-amino-3-iminopropanoic acid?
The InChIKey is QHJJSLUZWHFHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O2/c4-2(5)1-3(6)7/h1H2,(H3,4,5)(H,6,7).
What are the key properties of 3-amino-3-iminopropanoic acid?
3-amino-3-iminopropanoic acid has a molecular weight of 102.09 g/mol, XLogP of -0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-iminopropanoic acid is sourced from PubChem (CID 5050863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).