About [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate
[2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate (PubChem CID 175931169) has the molecular formula C26H27N5O8
and a molecular weight of 537.53 g/mol. Its IUPAC name is [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate.
Molecular Properties
| Compound Name | [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate |
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| PubChem CID | 175931169 |
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| Molecular Formula | C26H27N5O8 |
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| Molecular Weight | 537.53 g/mol |
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| Exact Mass | 537.19 |
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| IUPAC Name | [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate |
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| SMILES | Cn1nnc(-c2ccc(OOC(=O)C3CCCCC3)c(C3CC3)n2)c1COC(=O)Oc1ccc([N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C26H27N5O8/c1-30-21(15-36-26(33)37-19-11-9-18(10-12-19)31(34)35)24(28-29-30)20-13-14-22(23(27-20)16-7-8-16)38-39-25(32)17-5-3-2-4-6-17/h9-14,16-17H,2-8,15H2,1H3 |
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| InChIKey | CFQMFOSUTBBEGY-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 157.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.53 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate?
The IUPAC name of [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate (CID 175931169) is [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate.
What is the SMILES notation for [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate?
The canonical SMILES for [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate is Cn1nnc(-c2ccc(OOC(=O)C3CCCCC3)c(C3CC3)n2)c1COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate?
The InChIKey is CFQMFOSUTBBEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O8/c1-30-21(15-36-26(33)37-19-11-9-18(10-12-19)31(34)35)24(28-29-30)20-13-14-22(23(27-20)16-7-8-16)38-39-25(32)17-5-3-2-4-6-17/h9-14,16-17H,2-8,15H2,1H3.
What are the key properties of [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate?
[2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate has a molecular weight of 537.53 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate is sourced from PubChem (CID 175931169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).