methyl (2E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate

C11H11F3N4O4 — CID 59951764

IUPACmethyl (2E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate
SMILESCC=NOc1nc(C(F)(F)F)ncc1/C(=N\OC)C(=O)OC
InChIInChI=1S/C11H11F3N4O4/c1-4-16-22-8-6(7(18-21-3)9(19)20-2)5-15-10(17-8)11(12,13)14/h4-5H,1-3H3/b16-4?,18-7+
InChIKeyISRSZECREQRJHO-UBRUQJLPSA-N
MW320.23 g/mol
LogP1.40
Rot. Bonds5

About methyl (2E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate

methyl (2E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate (PubChem CID 59951764) has the molecular formula C11H11F3N4O4 and a molecular weight of 320.23 g/mol. Its IUPAC name is methyl (2E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate
PubChem CID59951764
Molecular FormulaC11H11F3N4O4
Molecular Weight320.23 g/mol
Exact Mass320.07
IUPAC Namemethyl (2E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate
SMILESCC=NOc1nc(C(F)(F)F)ncc1/C(=N\OC)C(=O)OC
InChIInChI=1S/C11H11F3N4O4/c1-4-16-22-8-6(7(18-21-3)9(19)20-2)5-15-10(17-8)11(12,13)14/h4-5H,1-3H3/b16-4?,18-7+
InChIKeyISRSZECREQRJHO-UBRUQJLPSA-N
XLogP1.40
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 methyl (2E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate (CID 59951764) is methyl (2E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate is CC=NOc1nc(C(F)(F)F)ncc1/C(=N\OC)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate?
The InChIKey is ISRSZECREQRJHO-UBRUQJLPSA-N. The full InChI is InChI=1S/C11H11F3N4O4/c1-4-16-22-8-6(7(18-21-3)9(19)20-2)5-15-10(17-8)11(12,13)14/h4-5H,1-3H3/b16-4?,18-7+.
What are the key properties of methyl (2E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate?
methyl (2E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate has a molecular weight of 320.23 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate is sourced from PubChem (CID 59951764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).