About N-[(2S)-1,4-dioxobutan-2-yl]formamide
N-[(2S)-1,4-dioxobutan-2-yl]formamide (PubChem CID 173345036) has the molecular formula C5H7NO3
and a molecular weight of 129.11 g/mol. Its IUPAC name is N-[(2S)-1,4-dioxobutan-2-yl]formamide.
Molecular Properties
| Compound Name | N-[(2S)-1,4-dioxobutan-2-yl]formamide |
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| PubChem CID | 173345036 |
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| Molecular Formula | C5H7NO3 |
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| Molecular Weight | 129.11 g/mol |
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| Exact Mass | 129.04 |
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| IUPAC Name | N-[(2S)-1,4-dioxobutan-2-yl]formamide |
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| SMILES | O=CC[C@@H](C=O)NC=O |
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| InChI | InChI=1S/C5H7NO3/c7-2-1-5(3-8)6-4-9/h2-5H,1H2,(H,6,9)/t5-/m0/s1 |
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| InChIKey | MHWWJMZZWZXXMD-YFKPBYRVSA-N |
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| XLogP | -1.11 |
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| TPSA | 63.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 129.11 |
| LogP ≤ 5 | -1.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1,4-dioxobutan-2-yl]formamide?
The IUPAC name of N-[(2S)-1,4-dioxobutan-2-yl]formamide (CID 173345036) is N-[(2S)-1,4-dioxobutan-2-yl]formamide.
What is the SMILES notation for N-[(2S)-1,4-dioxobutan-2-yl]formamide?
The canonical SMILES for N-[(2S)-1,4-dioxobutan-2-yl]formamide is O=CC[C@@H](C=O)NC=O.
What is the InChIKey of N-[(2S)-1,4-dioxobutan-2-yl]formamide?
The InChIKey is MHWWJMZZWZXXMD-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H7NO3/c7-2-1-5(3-8)6-4-9/h2-5H,1H2,(H,6,9)/t5-/m0/s1.
What are the key properties of N-[(2S)-1,4-dioxobutan-2-yl]formamide?
N-[(2S)-1,4-dioxobutan-2-yl]formamide has a molecular weight of 129.11 g/mol, XLogP of -1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,4-dioxobutan-2-yl]formamide is sourced from PubChem (CID 173345036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).