About aminoformonitrilium
aminoformonitrilium (PubChem CID 148738956) has the molecular formula C7H12N3+
and a molecular weight of 138.19 g/mol. Its IUPAC name is aminoformonitrilium.
Molecular Properties
| Compound Name | aminoformonitrilium |
|---|
| PubChem CID | 148738956 |
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| Molecular Formula | C7H12N3+ |
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| Molecular Weight | 138.19 g/mol |
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| Exact Mass | 138.10 |
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| IUPAC Name | aminoformonitrilium |
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| SMILES | C/C=C/C(C)/N=C/[N+]#CN |
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| InChI | InChI=1S/C7H11N3/c1-3-4-7(2)10-6-9-5-8/h3-4,6-8H,1-2H3/p+1/b4-3+,10-6+ |
|---|
| InChIKey | QLXNRUVGZVLJDZ-SWACZAGFSA-O |
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| XLogP | 1.23 |
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| TPSA | 42.74 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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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 | 138.19 |
| LogP ≤ 5 | 1.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of aminoformonitrilium?
The IUPAC name of aminoformonitrilium (CID 148738956) is aminoformonitrilium.
What is the SMILES notation for aminoformonitrilium?
The canonical SMILES for aminoformonitrilium is C/C=C/C(C)/N=C/[N+]#CN.
What is the InChIKey of aminoformonitrilium?
The InChIKey is QLXNRUVGZVLJDZ-SWACZAGFSA-O. The full InChI is InChI=1S/C7H11N3/c1-3-4-7(2)10-6-9-5-8/h3-4,6-8H,1-2H3/p+1/b4-3+,10-6+.
What are the key properties of aminoformonitrilium?
aminoformonitrilium has a molecular weight of 138.19 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aminoformonitrilium is sourced from PubChem (CID 148738956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).