About (Z)-3-(dimethylamino)prop-2-enenitrile
(Z)-3-(dimethylamino)prop-2-enenitrile (PubChem CID 6436777) has the molecular formula C5H8N2
and a molecular weight of 96.13 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)prop-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-3-(dimethylamino)prop-2-enenitrile |
|---|
| PubChem CID | 6436777 |
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| Molecular Formula | C5H8N2 |
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| Molecular Weight | 96.13 g/mol |
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| Exact Mass | 96.07 |
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| IUPAC Name | (Z)-3-(dimethylamino)prop-2-enenitrile |
|---|
| SMILES | CN(C)/C=C\C#N |
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| InChI | InChI=1S/C5H8N2/c1-7(2)5-3-4-6/h3,5H,1-2H3/b5-3- |
|---|
| InChIKey | ZKKBIZXAEDFPNL-HYXAFXHYSA-N |
|---|
| XLogP | 0.59 |
|---|
| TPSA | 27.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 96.13 |
| LogP ≤ 5 | 0.59 |
| 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)-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of (Z)-3-(dimethylamino)prop-2-enenitrile (CID 6436777) is (Z)-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(dimethylamino)prop-2-enenitrile is CN(C)/C=C\C#N.
What is the InChIKey of (Z)-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is ZKKBIZXAEDFPNL-HYXAFXHYSA-N. The full InChI is InChI=1S/C5H8N2/c1-7(2)5-3-4-6/h3,5H,1-2H3/b5-3-.
What are the key properties of (Z)-3-(dimethylamino)prop-2-enenitrile?
(Z)-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 96.13 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 6436777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).