About 1-aminopropane-1,2,3-triol
1-aminopropane-1,2,3-triol (PubChem CID 174827841) has the molecular formula C6H18N2O6
and a molecular weight of 214.22 g/mol. Its IUPAC name is 1-aminopropane-1,2,3-triol.
Molecular Properties
| Compound Name | 1-aminopropane-1,2,3-triol |
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| PubChem CID | 174827841 |
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| Molecular Formula | C6H18N2O6 |
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| Molecular Weight | 214.22 g/mol |
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| Exact Mass | 214.12 |
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| IUPAC Name | 1-aminopropane-1,2,3-triol |
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| SMILES | NC(O)C(O)CO.NC(O)C(O)CO |
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| InChI | InChI=1S/2C3H9NO3/c2*4-3(7)2(6)1-5/h2*2-3,5-7H,1,4H2 |
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| InChIKey | NNHFGXJRFFCUCR-UHFFFAOYSA-N |
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| XLogP | -4.77 |
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| TPSA | 173.42 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 14 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 214.22 |
| LogP ≤ 5 | -4.77 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-aminopropane-1,2,3-triol?
The IUPAC name of 1-aminopropane-1,2,3-triol (CID 174827841) is 1-aminopropane-1,2,3-triol.
What is the SMILES notation for 1-aminopropane-1,2,3-triol?
The canonical SMILES for 1-aminopropane-1,2,3-triol is NC(O)C(O)CO.NC(O)C(O)CO.
What is the InChIKey of 1-aminopropane-1,2,3-triol?
The InChIKey is NNHFGXJRFFCUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H9NO3/c2*4-3(7)2(6)1-5/h2*2-3,5-7H,1,4H2.
What are the key properties of 1-aminopropane-1,2,3-triol?
1-aminopropane-1,2,3-triol has a molecular weight of 214.22 g/mol, XLogP of -4.77, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropane-1,2,3-triol is sourced from PubChem (CID 174827841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).