About 4-aminocyclohexa-2,5-dien-1-ol
4-aminocyclohexa-2,5-dien-1-ol (PubChem CID 55288745) has the molecular formula C6H9NO
and a molecular weight of 111.14 g/mol. Its IUPAC name is 4-aminocyclohexa-2,5-dien-1-ol.
Molecular Properties
| Compound Name | 4-aminocyclohexa-2,5-dien-1-ol |
|---|
| PubChem CID | 55288745 |
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| Molecular Formula | C6H9NO |
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| Molecular Weight | 111.14 g/mol |
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| Exact Mass | 111.07 |
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| IUPAC Name | 4-aminocyclohexa-2,5-dien-1-ol |
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| SMILES | NC1C=CC(O)C=C1 |
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| InChI | InChI=1S/C6H9NO/c7-5-1-3-6(8)4-2-5/h1-6,8H,7H2 |
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| InChIKey | AUNYYWGDBYAHGW-UHFFFAOYSA-N |
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| XLogP | -0.20 |
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| TPSA | 46.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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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 | 111.14 |
| LogP ≤ 5 | -0.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-aminocyclohexa-2,5-dien-1-ol?
The IUPAC name of 4-aminocyclohexa-2,5-dien-1-ol (CID 55288745) is 4-aminocyclohexa-2,5-dien-1-ol.
What is the SMILES notation for 4-aminocyclohexa-2,5-dien-1-ol?
The canonical SMILES for 4-aminocyclohexa-2,5-dien-1-ol is NC1C=CC(O)C=C1.
What is the InChIKey of 4-aminocyclohexa-2,5-dien-1-ol?
The InChIKey is AUNYYWGDBYAHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c7-5-1-3-6(8)4-2-5/h1-6,8H,7H2.
What are the key properties of 4-aminocyclohexa-2,5-dien-1-ol?
4-aminocyclohexa-2,5-dien-1-ol has a molecular weight of 111.14 g/mol, XLogP of -0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohexa-2,5-dien-1-ol is sourced from PubChem (CID 55288745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).