ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate

C11H11F3N2O6 — CID 134662679

IUPACethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC)cnc(OC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N2O6/c1-3-21-8(17)4-6-7(20-2)5-15-10(9(6)16(18)19)22-11(12,13)14/h5H,3-4H2,1-2H3
InChIKeyALCGXEHQWSZMAS-UHFFFAOYSA-N
MW324.21 g/mol
LogP2.00
Rot. Bonds6

About ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate

ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate (PubChem CID 134662679) has the molecular formula C11H11F3N2O6 and a molecular weight of 324.21 g/mol. Its IUPAC name is ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
PubChem CID134662679
Molecular FormulaC11H11F3N2O6
Molecular Weight324.21 g/mol
Exact Mass324.06
IUPAC Nameethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC)cnc(OC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N2O6/c1-3-21-8(17)4-6-7(20-2)5-15-10(9(6)16(18)19)22-11(12,13)14/h5H,3-4H2,1-2H3
InChIKeyALCGXEHQWSZMAS-UHFFFAOYSA-N
XLogP2.00
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134666685
ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134670204
ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661506
ethyl 2-[4-iodo-3-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681584
methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668887
ethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134672629
[2-methoxy-3-nitro-5-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134682011
ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134671389
ethyl 2-[5-iodo-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134680696
ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659124
ethyl 2-[4-methoxy-6-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681865
ethyl 2-[4-methoxy-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668278

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate (CID 134662679) is ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate is CCOC(=O)Cc1c(OC)cnc(OC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The InChIKey is ALCGXEHQWSZMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O6/c1-3-21-8(17)4-6-7(20-2)5-15-10(9(6)16(18)19)22-11(12,13)14/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate?
ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate has a molecular weight of 324.21 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate is sourced from PubChem (CID 134662679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).