About ethyl N-[2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
ethyl N-[2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 155673877) has the molecular formula C20H18Cl3N7O5
and a molecular weight of 542.77 g/mol. Its IUPAC name is ethyl N-[2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate.
Molecular Properties
| Compound Name | ethyl N-[2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate |
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| PubChem CID | 155673877 |
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| Molecular Formula | C20H18Cl3N7O5 |
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| Molecular Weight | 542.77 g/mol |
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| Exact Mass | 541.04 |
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| IUPAC Name | ethyl N-[2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate |
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| SMILES | CCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2cc(N3CCOCC3)c(Cl)nn2)c(Cl)c1 |
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| InChI | InChI=1S/C20H18Cl3N7O5/c1-2-34-20(32)25-19(31)14(10-24)27-26-11-7-12(21)17(13(22)8-11)35-16-9-15(18(23)29-28-16)30-3-5-33-6-4-30/h7-9,26H,2-6H2,1H3,(H,25,31,32) |
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| InChIKey | COEZQGYLYNJNMO-UHFFFAOYSA-N |
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| XLogP | 3.63 |
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| TPSA | 151.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.77 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 ethyl N-[2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate (CID 155673877) is ethyl N-[2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2cc(N3CCOCC3)c(Cl)nn2)c(Cl)c1.
What is the InChIKey of ethyl N-[2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is COEZQGYLYNJNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N7O5/c1-2-34-20(32)25-19(31)14(10-24)27-26-11-7-12(21)17(13(22)8-11)35-16-9-15(18(23)29-28-16)30-3-5-33-6-4-30/h7-9,26H,2-6H2,1H3,(H,25,31,32).
What are the key properties of ethyl N-[2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 542.77 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 155673877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).