About 4-isocyano-1-methylcyclohexene
4-isocyano-1-methylcyclohexene (PubChem CID 140843132) has the molecular formula C8H11N
and a molecular weight of 121.18 g/mol. Its IUPAC name is 4-isocyano-1-methylcyclohexene.
Molecular Properties
| Compound Name | 4-isocyano-1-methylcyclohexene |
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| PubChem CID | 140843132 |
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| Molecular Formula | C8H11N |
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| Molecular Weight | 121.18 g/mol |
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| Exact Mass | 121.09 |
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| IUPAC Name | 4-isocyano-1-methylcyclohexene |
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| SMILES | [C-]#[N+]C1CC=C(C)CC1 |
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| InChI | InChI=1S/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3,8H,4-6H2,1H3 |
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| InChIKey | WVVYLOKNECWWSC-UHFFFAOYSA-N |
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| XLogP | 2.40 |
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| TPSA | 4.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 121.18 |
| LogP ≤ 5 | 2.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-isocyano-1-methylcyclohexene?
The IUPAC name of 4-isocyano-1-methylcyclohexene (CID 140843132) is 4-isocyano-1-methylcyclohexene.
What is the SMILES notation for 4-isocyano-1-methylcyclohexene?
The canonical SMILES for 4-isocyano-1-methylcyclohexene is [C-]#[N+]C1CC=C(C)CC1.
What is the InChIKey of 4-isocyano-1-methylcyclohexene?
The InChIKey is WVVYLOKNECWWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3,8H,4-6H2,1H3.
What are the key properties of 4-isocyano-1-methylcyclohexene?
4-isocyano-1-methylcyclohexene has a molecular weight of 121.18 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-1-methylcyclohexene is sourced from PubChem (CID 140843132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).