About 2-[[(E)-but-2-enylidene]amino]acetonitrile
2-[[(E)-but-2-enylidene]amino]acetonitrile (PubChem CID 5365737) has the molecular formula C6H8N2
and a molecular weight of 108.14 g/mol. Its IUPAC name is 2-[[(E)-but-2-enylidene]amino]acetonitrile.
Molecular Properties
| Compound Name | 2-[[(E)-but-2-enylidene]amino]acetonitrile |
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| PubChem CID | 5365737 |
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| Molecular Formula | C6H8N2 |
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| Molecular Weight | 108.14 g/mol |
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| Exact Mass | 108.07 |
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| IUPAC Name | 2-[[(E)-but-2-enylidene]amino]acetonitrile |
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| SMILES | C/C=C/C=N/CC#N |
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| InChI | InChI=1S/C6H8N2/c1-2-3-5-8-6-4-7/h2-3,5H,6H2,1H3/b3-2+,8-5+ |
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| InChIKey | LFEOVQBWAPSLFA-YNRRLODASA-N |
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| XLogP | 1.16 |
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| TPSA | 36.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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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 |
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| MW ≤ 500 | 108.14 |
| LogP ≤ 5 | 1.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[(E)-but-2-enylidene]amino]acetonitrile?
The IUPAC name of 2-[[(E)-but-2-enylidene]amino]acetonitrile (CID 5365737) is 2-[[(E)-but-2-enylidene]amino]acetonitrile.
What is the SMILES notation for 2-[[(E)-but-2-enylidene]amino]acetonitrile?
The canonical SMILES for 2-[[(E)-but-2-enylidene]amino]acetonitrile is C/C=C/C=N/CC#N.
What is the InChIKey of 2-[[(E)-but-2-enylidene]amino]acetonitrile?
The InChIKey is LFEOVQBWAPSLFA-YNRRLODASA-N. The full InChI is InChI=1S/C6H8N2/c1-2-3-5-8-6-4-7/h2-3,5H,6H2,1H3/b3-2+,8-5+.
What are the key properties of 2-[[(E)-but-2-enylidene]amino]acetonitrile?
2-[[(E)-but-2-enylidene]amino]acetonitrile has a molecular weight of 108.14 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enylidene]amino]acetonitrile is sourced from PubChem (CID 5365737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).