About (Z)-2-amino-3-(methylamino)but-2-enal
(Z)-2-amino-3-(methylamino)but-2-enal (PubChem CID 87171455) has the molecular formula C5H10N2O
and a molecular weight of 114.15 g/mol. Its IUPAC name is (Z)-2-amino-3-(methylamino)but-2-enal.
Molecular Properties
| Compound Name | (Z)-2-amino-3-(methylamino)but-2-enal |
|---|
| PubChem CID | 87171455 |
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| Molecular Formula | C5H10N2O |
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| Molecular Weight | 114.15 g/mol |
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| Exact Mass | 114.08 |
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| IUPAC Name | (Z)-2-amino-3-(methylamino)but-2-enal |
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| SMILES | CN/C(C)=C(\N)C=O |
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| InChI | InChI=1S/C5H10N2O/c1-4(7-2)5(6)3-8/h3,7H,6H2,1-2H3/b5-4- |
|---|
| InChIKey | UQTNVJJHPRKVAZ-PLNGDYQASA-N |
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| XLogP | -0.41 |
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| TPSA | 55.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 2 |
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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 | 114.15 |
| LogP ≤ 5 | -0.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-2-amino-3-(methylamino)but-2-enal?
The IUPAC name of (Z)-2-amino-3-(methylamino)but-2-enal (CID 87171455) is (Z)-2-amino-3-(methylamino)but-2-enal.
What is the SMILES notation for (Z)-2-amino-3-(methylamino)but-2-enal?
The canonical SMILES for (Z)-2-amino-3-(methylamino)but-2-enal is CN/C(C)=C(\N)C=O.
What is the InChIKey of (Z)-2-amino-3-(methylamino)but-2-enal?
The InChIKey is UQTNVJJHPRKVAZ-PLNGDYQASA-N. The full InChI is InChI=1S/C5H10N2O/c1-4(7-2)5(6)3-8/h3,7H,6H2,1-2H3/b5-4-.
What are the key properties of (Z)-2-amino-3-(methylamino)but-2-enal?
(Z)-2-amino-3-(methylamino)but-2-enal has a molecular weight of 114.15 g/mol, XLogP of -0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-(methylamino)but-2-enal is sourced from PubChem (CID 87171455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).