About 2-methyl-3H-quinazolin-3-ium-4-one
2-methyl-3H-quinazolin-3-ium-4-one (PubChem CID 153273917) has the molecular formula C9H9N2O+
and a molecular weight of 161.18 g/mol. Its IUPAC name is 2-methyl-3H-quinazolin-3-ium-4-one.
Molecular Properties
| Compound Name | 2-methyl-3H-quinazolin-3-ium-4-one |
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| PubChem CID | 153273917 |
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| Molecular Formula | C9H9N2O+ |
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| Molecular Weight | 161.18 g/mol |
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| Exact Mass | 161.07 |
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| IUPAC Name | 2-methyl-3H-quinazolin-3-ium-4-one |
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| SMILES | CC1=Nc2ccccc2C(=O)[NH2+]1 |
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| InChI | InChI=1S/C9H8N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12)/p+1 |
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| InChIKey | FIEYHAAMDAPVCH-UHFFFAOYSA-O |
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| XLogP | 0.45 |
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| TPSA | 46.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 12 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 161.18 |
| LogP ≤ 5 | 0.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-3H-quinazolin-3-ium-4-one?
The IUPAC name of 2-methyl-3H-quinazolin-3-ium-4-one (CID 153273917) is 2-methyl-3H-quinazolin-3-ium-4-one.
What is the SMILES notation for 2-methyl-3H-quinazolin-3-ium-4-one?
The canonical SMILES for 2-methyl-3H-quinazolin-3-ium-4-one is CC1=Nc2ccccc2C(=O)[NH2+]1.
What is the InChIKey of 2-methyl-3H-quinazolin-3-ium-4-one?
The InChIKey is FIEYHAAMDAPVCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12)/p+1.
What are the key properties of 2-methyl-3H-quinazolin-3-ium-4-one?
2-methyl-3H-quinazolin-3-ium-4-one has a molecular weight of 161.18 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3H-quinazolin-3-ium-4-one is sourced from PubChem (CID 153273917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).