About 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182424) has the molecular formula C20H22ClF3N2O9
and a molecular weight of 526.85 g/mol. Its IUPAC name is 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
Molecular Properties
| Compound Name | 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate |
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| PubChem CID | 155182424 |
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| Molecular Formula | C20H22ClF3N2O9 |
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| Molecular Weight | 526.85 g/mol |
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| Exact Mass | 526.10 |
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| IUPAC Name | 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate |
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| SMILES | Cc1cc2c(c(C)c1Cl)C=C(C(=O)OCOC(=O)OCCN(C)CCO[N+](=O)[O-])C(C(F)(F)F)O2 |
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| InChI | InChI=1S/C20H22ClF3N2O9/c1-11-8-15-13(12(2)16(11)21)9-14(17(35-15)20(22,23)24)18(27)32-10-33-19(28)31-6-4-25(3)5-7-34-26(29)30/h8-9,17H,4-7,10H2,1-3H3 |
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| InChIKey | SVPJZXPLOWUGOS-UHFFFAOYSA-N |
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| XLogP | 3.46 |
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| TPSA | 126.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.85 |
| LogP ≤ 5 | 3.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182424) is 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc2c(c(C)c1Cl)C=C(C(=O)OCOC(=O)OCCN(C)CCO[N+](=O)[O-])C(C(F)(F)F)O2.
What is the InChIKey of 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is SVPJZXPLOWUGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O9/c1-11-8-15-13(12(2)16(11)21)9-14(17(35-15)20(22,23)24)18(27)32-10-33-19(28)31-6-4-25(3)5-7-34-26(29)30/h8-9,17H,4-7,10H2,1-3H3.
What are the key properties of 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 526.85 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).