About 1,6-dichlorocyclohexa-3,5-diene-1,2-dicarbonitrile
1,6-dichlorocyclohexa-3,5-diene-1,2-dicarbonitrile (PubChem CID 22619350) has the molecular formula C8H4Cl2N2
and a molecular weight of 199.04 g/mol. Its IUPAC name is 1,6-dichlorocyclohexa-3,5-diene-1,2-dicarbonitrile.
Molecular Properties
| Compound Name | 1,6-dichlorocyclohexa-3,5-diene-1,2-dicarbonitrile |
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| PubChem CID | 22619350 |
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| Molecular Formula | C8H4Cl2N2 |
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| Molecular Weight | 199.04 g/mol |
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| Exact Mass | 197.98 |
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| IUPAC Name | 1,6-dichlorocyclohexa-3,5-diene-1,2-dicarbonitrile |
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| SMILES | N#CC1C=CC=C(Cl)C1(Cl)C#N |
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| InChI | InChI=1S/C8H4Cl2N2/c9-7-3-1-2-6(4-11)8(7,10)5-12/h1-3,6H |
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| InChIKey | YBBJYHBMEQZUOX-UHFFFAOYSA-N |
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| XLogP | 2.32 |
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| 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 | 12 |
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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 | 199.04 |
| LogP ≤ 5 | 2.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,6-dichlorocyclohexa-3,5-diene-1,2-dicarbonitrile?
The IUPAC name of 1,6-dichlorocyclohexa-3,5-diene-1,2-dicarbonitrile (CID 22619350) is 1,6-dichlorocyclohexa-3,5-diene-1,2-dicarbonitrile.
What is the SMILES notation for 1,6-dichlorocyclohexa-3,5-diene-1,2-dicarbonitrile?
The canonical SMILES for 1,6-dichlorocyclohexa-3,5-diene-1,2-dicarbonitrile is N#CC1C=CC=C(Cl)C1(Cl)C#N.
What is the InChIKey of 1,6-dichlorocyclohexa-3,5-diene-1,2-dicarbonitrile?
The InChIKey is YBBJYHBMEQZUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2N2/c9-7-3-1-2-6(4-11)8(7,10)5-12/h1-3,6H.
What are the key properties of 1,6-dichlorocyclohexa-3,5-diene-1,2-dicarbonitrile?
1,6-dichlorocyclohexa-3,5-diene-1,2-dicarbonitrile has a molecular weight of 199.04 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dichlorocyclohexa-3,5-diene-1,2-dicarbonitrile is sourced from PubChem (CID 22619350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).