About (E)-pyrrol-2-ylidenemethanolate
(E)-pyrrol-2-ylidenemethanolate (PubChem CID 134856700) has the molecular formula C5H4NO-
and a molecular weight of 94.09 g/mol. Its IUPAC name is (E)-pyrrol-2-ylidenemethanolate.
Molecular Properties
| Compound Name | (E)-pyrrol-2-ylidenemethanolate |
|---|
| PubChem CID | 134856700 |
|---|
| Molecular Formula | C5H4NO- |
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| Molecular Weight | 94.09 g/mol |
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| Exact Mass | 94.03 |
|---|
| IUPAC Name | (E)-pyrrol-2-ylidenemethanolate |
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| SMILES | [O-]/C=C1\C=CC=N1 |
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| InChI | InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,7H/p-1/b5-4+ |
|---|
| InChIKey | XJBGOPAMLJWKCZ-SNAWJCMRSA-M |
|---|
| XLogP | -0.17 |
|---|
| TPSA | 35.42 Ų |
|---|
| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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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 | 94.09 |
| LogP ≤ 5 | -0.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of (E)-pyrrol-2-ylidenemethanolate?
The IUPAC name of (E)-pyrrol-2-ylidenemethanolate (CID 134856700) is (E)-pyrrol-2-ylidenemethanolate.
What is the SMILES notation for (E)-pyrrol-2-ylidenemethanolate?
The canonical SMILES for (E)-pyrrol-2-ylidenemethanolate is [O-]/C=C1\C=CC=N1.
What is the InChIKey of (E)-pyrrol-2-ylidenemethanolate?
The InChIKey is XJBGOPAMLJWKCZ-SNAWJCMRSA-M. The full InChI is InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,7H/p-1/b5-4+.
What are the key properties of (E)-pyrrol-2-ylidenemethanolate?
(E)-pyrrol-2-ylidenemethanolate has a molecular weight of 94.09 g/mol, XLogP of -0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-pyrrol-2-ylidenemethanolate is sourced from PubChem (CID 134856700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).