About 2-cyclopenta-2,4-dien-1-ylideneacetonitrile
2-cyclopenta-2,4-dien-1-ylideneacetonitrile (PubChem CID 57188319) has the molecular formula C7H5N
and a molecular weight of 103.12 g/mol. Its IUPAC name is 2-cyclopenta-2,4-dien-1-ylideneacetonitrile.
Molecular Properties
| Compound Name | 2-cyclopenta-2,4-dien-1-ylideneacetonitrile |
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| PubChem CID | 57188319 |
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| Molecular Formula | C7H5N |
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| Molecular Weight | 103.12 g/mol |
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| Exact Mass | 103.04 |
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| IUPAC Name | 2-cyclopenta-2,4-dien-1-ylideneacetonitrile |
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| SMILES | N#CC=C1C=CC=C1 |
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| InChI | InChI=1S/C7H5N/c8-6-5-7-3-1-2-4-7/h1-5H |
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| InChIKey | TVEYDVWAFQHDGA-UHFFFAOYSA-N |
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| XLogP | 1.56 |
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| TPSA | 23.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
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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 | 103.12 |
| LogP ≤ 5 | 1.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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 2-cyclopenta-2,4-dien-1-ylideneacetonitrile?
The IUPAC name of 2-cyclopenta-2,4-dien-1-ylideneacetonitrile (CID 57188319) is 2-cyclopenta-2,4-dien-1-ylideneacetonitrile.
What is the SMILES notation for 2-cyclopenta-2,4-dien-1-ylideneacetonitrile?
The canonical SMILES for 2-cyclopenta-2,4-dien-1-ylideneacetonitrile is N#CC=C1C=CC=C1.
What is the InChIKey of 2-cyclopenta-2,4-dien-1-ylideneacetonitrile?
The InChIKey is TVEYDVWAFQHDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N/c8-6-5-7-3-1-2-4-7/h1-5H.
What are the key properties of 2-cyclopenta-2,4-dien-1-ylideneacetonitrile?
2-cyclopenta-2,4-dien-1-ylideneacetonitrile has a molecular weight of 103.12 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-2,4-dien-1-ylideneacetonitrile is sourced from PubChem (CID 57188319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).