About [2-[cyano(isocyano)methylidene]-4-(4-methylbicyclo[2.2.2]octane-1-carbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylbicyclo[2.2.2]octane-1-carboxylate
[2-[cyano(isocyano)methylidene]-4-(4-methylbicyclo[2.2.2]octane-1-carbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylbicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59501821) has the molecular formula C30H32N2O4S2
and a molecular weight of 548.73 g/mol. Its IUPAC name is [2-[cyano(isocyano)methylidene]-4-(4-methylbicyclo[2.2.2]octane-1-carbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylbicyclo[2.2.2]octane-1-carboxylate.
Molecular Properties
| Compound Name | [2-[cyano(isocyano)methylidene]-4-(4-methylbicyclo[2.2.2]octane-1-carbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylbicyclo[2.2.2]octane-1-carboxylate |
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| PubChem CID | 59501821 |
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| Molecular Formula | C30H32N2O4S2 |
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| Molecular Weight | 548.73 g/mol |
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| Exact Mass | 548.18 |
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| IUPAC Name | [2-[cyano(isocyano)methylidene]-4-(4-methylbicyclo[2.2.2]octane-1-carbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylbicyclo[2.2.2]octane-1-carboxylate |
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| SMILES | [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C34CCC(C)(CC3)CC4)ccc(OC(=O)C34CCC(C)(CC3)CC4)c2S1 |
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| InChI | InChI=1S/C30H32N2O4S2/c1-27-6-12-29(13-7-27,14-8-27)25(33)35-20-4-5-21(23-22(20)37-24(38-23)19(18-31)32-3)36-26(34)30-15-9-28(2,10-16-30)11-17-30/h4-5H,6-17H2,1-2H3 |
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| InChIKey | YEQQPZLDXFBJIF-UHFFFAOYSA-N |
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| XLogP | 8.03 |
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| TPSA | 80.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.73 |
| LogP ≤ 5 | 8.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Analyze [2-[cyano(isocyano)methylidene]-4-(4-methylbicyclo[2.2.2]octane-1-carbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylbicyclo[2.2.2]octane-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[cyano(isocyano)methylidene]-4-(4-methylbicyclo[2.2.2]octane-1-carbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylbicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of [2-[cyano(isocyano)methylidene]-4-(4-methylbicyclo[2.2.2]octane-1-carbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylbicyclo[2.2.2]octane-1-carboxylate (CID 59501821) is [2-[cyano(isocyano)methylidene]-4-(4-methylbicyclo[2.2.2]octane-1-carbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylbicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for [2-[cyano(isocyano)methylidene]-4-(4-methylbicyclo[2.2.2]octane-1-carbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylbicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for [2-[cyano(isocyano)methylidene]-4-(4-methylbicyclo[2.2.2]octane-1-carbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylbicyclo[2.2.2]octane-1-carboxylate is [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C34CCC(C)(CC3)CC4)ccc(OC(=O)C34CCC(C)(CC3)CC4)c2S1.
What is the InChIKey of [2-[cyano(isocyano)methylidene]-4-(4-methylbicyclo[2.2.2]octane-1-carbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylbicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is YEQQPZLDXFBJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4S2/c1-27-6-12-29(13-7-27,14-8-27)25(33)35-20-4-5-21(23-22(20)37-24(38-23)19(18-31)32-3)36-26(34)30-15-9-28(2,10-16-30)11-17-30/h4-5H,6-17H2,1-2H3.
What are the key properties of [2-[cyano(isocyano)methylidene]-4-(4-methylbicyclo[2.2.2]octane-1-carbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylbicyclo[2.2.2]octane-1-carboxylate?
[2-[cyano(isocyano)methylidene]-4-(4-methylbicyclo[2.2.2]octane-1-carbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylbicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 548.73 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyano(isocyano)methylidene]-4-(4-methylbicyclo[2.2.2]octane-1-carbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylbicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59501821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).