About (Z)-but-2-enenitrile;(E)-but-2-enenitrile
(Z)-but-2-enenitrile;(E)-but-2-enenitrile (PubChem CID 44630188) has the molecular formula C8H10N2
and a molecular weight of 134.18 g/mol. Its IUPAC name is (Z)-but-2-enenitrile;(E)-but-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-but-2-enenitrile;(E)-but-2-enenitrile |
|---|
| PubChem CID | 44630188 |
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| Molecular Formula | C8H10N2 |
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| Molecular Weight | 134.18 g/mol |
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| Exact Mass | 134.08 |
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| IUPAC Name | (Z)-but-2-enenitrile;(E)-but-2-enenitrile |
|---|
| SMILES | C/C=C/C#N.C/C=C\C#N |
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| InChI | InChI=1S/2C4H5N/c2*1-2-3-4-5/h2*2-3H,1H3/b3-2+;3-2- |
|---|
| InChIKey | XIZBFKFHBOXYBV-HVMWSGSDSA-N |
|---|
| XLogP | 2.17 |
|---|
| TPSA | 47.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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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 | 134.18 |
| LogP ≤ 5 | 2.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-but-2-enenitrile;(E)-but-2-enenitrile?
The IUPAC name of (Z)-but-2-enenitrile;(E)-but-2-enenitrile (CID 44630188) is (Z)-but-2-enenitrile;(E)-but-2-enenitrile.
What is the SMILES notation for (Z)-but-2-enenitrile;(E)-but-2-enenitrile?
The canonical SMILES for (Z)-but-2-enenitrile;(E)-but-2-enenitrile is C/C=C/C#N.C/C=C\C#N.
What is the InChIKey of (Z)-but-2-enenitrile;(E)-but-2-enenitrile?
The InChIKey is XIZBFKFHBOXYBV-HVMWSGSDSA-N. The full InChI is InChI=1S/2C4H5N/c2*1-2-3-4-5/h2*2-3H,1H3/b3-2+;3-2-.
What are the key properties of (Z)-but-2-enenitrile;(E)-but-2-enenitrile?
(Z)-but-2-enenitrile;(E)-but-2-enenitrile has a molecular weight of 134.18 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enenitrile;(E)-but-2-enenitrile is sourced from PubChem (CID 44630188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).