About [1-(4-diazo-3,5-dioxocyclohexyl)-2-[(4-diazo-3,5-dioxocyclohexyl)-formyloxymethyl]-2-methylbutyl] formate
[1-(4-diazo-3,5-dioxocyclohexyl)-2-[(4-diazo-3,5-dioxocyclohexyl)-formyloxymethyl]-2-methylbutyl] formate (PubChem CID 56993722) has the molecular formula C20H22N4O8
and a molecular weight of 446.42 g/mol. Its IUPAC name is [1-(4-diazo-3,5-dioxocyclohexyl)-2-[(4-diazo-3,5-dioxocyclohexyl)-formyloxymethyl]-2-methylbutyl] formate.
Molecular Properties
| Compound Name | [1-(4-diazo-3,5-dioxocyclohexyl)-2-[(4-diazo-3,5-dioxocyclohexyl)-formyloxymethyl]-2-methylbutyl] formate |
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| PubChem CID | 56993722 |
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| Molecular Formula | C20H22N4O8 |
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| Molecular Weight | 446.42 g/mol |
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| Exact Mass | 446.14 |
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| IUPAC Name | [1-(4-diazo-3,5-dioxocyclohexyl)-2-[(4-diazo-3,5-dioxocyclohexyl)-formyloxymethyl]-2-methylbutyl] formate |
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| SMILES | CCC(C)(C(OC=O)C1CC(=O)C(=[N+]=[N-])C(=O)C1)C(OC=O)C1CC(=O)C(=[N+]=[N-])C(=O)C1 |
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| InChI | InChI=1S/C20H22N4O8/c1-3-20(2,18(31-8-25)10-4-12(27)16(23-21)13(28)5-10)19(32-9-26)11-6-14(29)17(24-22)15(30)7-11/h8-11,18-19H,3-7H2,1-2H3 |
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| InChIKey | NSSUXOVGSBXXBK-UHFFFAOYSA-N |
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| XLogP | -0.08 |
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| TPSA | 193.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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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 | 446.42 |
| LogP ≤ 5 | -0.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-(4-diazo-3,5-dioxocyclohexyl)-2-[(4-diazo-3,5-dioxocyclohexyl)-formyloxymethyl]-2-methylbutyl] formate?
The IUPAC name of [1-(4-diazo-3,5-dioxocyclohexyl)-2-[(4-diazo-3,5-dioxocyclohexyl)-formyloxymethyl]-2-methylbutyl] formate (CID 56993722) is [1-(4-diazo-3,5-dioxocyclohexyl)-2-[(4-diazo-3,5-dioxocyclohexyl)-formyloxymethyl]-2-methylbutyl] formate.
What is the SMILES notation for [1-(4-diazo-3,5-dioxocyclohexyl)-2-[(4-diazo-3,5-dioxocyclohexyl)-formyloxymethyl]-2-methylbutyl] formate?
The canonical SMILES for [1-(4-diazo-3,5-dioxocyclohexyl)-2-[(4-diazo-3,5-dioxocyclohexyl)-formyloxymethyl]-2-methylbutyl] formate is CCC(C)(C(OC=O)C1CC(=O)C(=[N+]=[N-])C(=O)C1)C(OC=O)C1CC(=O)C(=[N+]=[N-])C(=O)C1.
What is the InChIKey of [1-(4-diazo-3,5-dioxocyclohexyl)-2-[(4-diazo-3,5-dioxocyclohexyl)-formyloxymethyl]-2-methylbutyl] formate?
The InChIKey is NSSUXOVGSBXXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O8/c1-3-20(2,18(31-8-25)10-4-12(27)16(23-21)13(28)5-10)19(32-9-26)11-6-14(29)17(24-22)15(30)7-11/h8-11,18-19H,3-7H2,1-2H3.
What are the key properties of [1-(4-diazo-3,5-dioxocyclohexyl)-2-[(4-diazo-3,5-dioxocyclohexyl)-formyloxymethyl]-2-methylbutyl] formate?
[1-(4-diazo-3,5-dioxocyclohexyl)-2-[(4-diazo-3,5-dioxocyclohexyl)-formyloxymethyl]-2-methylbutyl] formate has a molecular weight of 446.42 g/mol, XLogP of -0.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-diazo-3,5-dioxocyclohexyl)-2-[(4-diazo-3,5-dioxocyclohexyl)-formyloxymethyl]-2-methylbutyl] formate is sourced from PubChem (CID 56993722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).