About but-2-en-2-yl-ethylidene-methylazanium
but-2-en-2-yl-ethylidene-methylazanium (PubChem CID 161381362) has the molecular formula C7H13N
and a molecular weight of 111.19 g/mol. Its IUPAC name is but-2-en-2-yl-ethylidene-methylazanium.
Molecular Properties
| Compound Name | but-2-en-2-yl-ethylidene-methylazanium |
|---|
| PubChem CID | 161381362 |
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| Molecular Formula | C7H13N |
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| Molecular Weight | 111.19 g/mol |
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| Exact Mass | 111.10 |
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| IUPAC Name | but-2-en-2-yl-ethylidene-methylazanium |
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| SMILES | C/[C-]=[N+](\C)C(C)=CC |
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| InChI | InChI=1S/C7H13N/c1-5-7(3)8(4)6-2/h5H,1-4H3 |
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| InChIKey | BXUSJVXKYSIJRV-UHFFFAOYSA-N |
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| XLogP | 1.52 |
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| TPSA | 3.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 1 |
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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 | 111.19 |
| LogP ≤ 5 | 1.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of but-2-en-2-yl-ethylidene-methylazanium?
The IUPAC name of but-2-en-2-yl-ethylidene-methylazanium (CID 161381362) is but-2-en-2-yl-ethylidene-methylazanium.
What is the SMILES notation for but-2-en-2-yl-ethylidene-methylazanium?
The canonical SMILES for but-2-en-2-yl-ethylidene-methylazanium is C/[C-]=[N+](\C)C(C)=CC.
What is the InChIKey of but-2-en-2-yl-ethylidene-methylazanium?
The InChIKey is BXUSJVXKYSIJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-5-7(3)8(4)6-2/h5H,1-4H3.
What are the key properties of but-2-en-2-yl-ethylidene-methylazanium?
but-2-en-2-yl-ethylidene-methylazanium has a molecular weight of 111.19 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-en-2-yl-ethylidene-methylazanium is sourced from PubChem (CID 161381362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).