About 1,5-dihydroquinazolin-3-ium
1,5-dihydroquinazolin-3-ium (PubChem CID 173071847) has the molecular formula C8H9N2+
and a molecular weight of 133.17 g/mol. Its IUPAC name is 1,5-dihydroquinazolin-3-ium.
Molecular Properties
| Compound Name | 1,5-dihydroquinazolin-3-ium |
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| PubChem CID | 173071847 |
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| Molecular Formula | C8H9N2+ |
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| Molecular Weight | 133.17 g/mol |
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| Exact Mass | 133.08 |
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| IUPAC Name | 1,5-dihydroquinazolin-3-ium |
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| SMILES | C1=CCC2=C[NH+]=CNC2=C1 |
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| InChI | InChI=1S/C8H8N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-2,4-6H,3H2,(H,9,10)/p+1 |
|---|
| InChIKey | XHCNLCVWSIBVCU-UHFFFAOYSA-O |
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| XLogP | -0.57 |
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| TPSA | 26.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 133.17 |
| LogP ≤ 5 | -0.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 1 |
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Frequently Asked Questions
What is the IUPAC name of 1,5-dihydroquinazolin-3-ium?
The IUPAC name of 1,5-dihydroquinazolin-3-ium (CID 173071847) is 1,5-dihydroquinazolin-3-ium.
What is the SMILES notation for 1,5-dihydroquinazolin-3-ium?
The canonical SMILES for 1,5-dihydroquinazolin-3-ium is C1=CCC2=C[NH+]=CNC2=C1.
What is the InChIKey of 1,5-dihydroquinazolin-3-ium?
The InChIKey is XHCNLCVWSIBVCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-2,4-6H,3H2,(H,9,10)/p+1.
What are the key properties of 1,5-dihydroquinazolin-3-ium?
1,5-dihydroquinazolin-3-ium has a molecular weight of 133.17 g/mol, XLogP of -0.57, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroquinazolin-3-ium is sourced from PubChem (CID 173071847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).