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

C11H11F3N2O5 — CID 134671389

IUPACethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c([N+](=O)[O-])cnc(C)c1OC(F)(F)F
InChIInChI=1S/C11H11F3N2O5/c1-3-20-9(17)4-7-8(16(18)19)5-15-6(2)10(7)21-11(12,13)14/h5H,3-4H2,1-2H3
InChIKeyOJLSTUFGGOFCFE-UHFFFAOYSA-N
MW308.21 g/mol
LogP2.30
Rot. Bonds5

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

ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate (PubChem CID 134671389) has the molecular formula C11H11F3N2O5 and a molecular weight of 308.21 g/mol. Its IUPAC name is ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate
PubChem CID134671389
Molecular FormulaC11H11F3N2O5
Molecular Weight308.21 g/mol
Exact Mass308.06
IUPAC Nameethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c([N+](=O)[O-])cnc(C)c1OC(F)(F)F
InChIInChI=1S/C11H11F3N2O5/c1-3-20-9(17)4-7-8(16(18)19)5-15-6(2)10(7)21-11(12,13)14/h5H,3-4H2,1-2H3
InChIKeyOJLSTUFGGOFCFE-UHFFFAOYSA-N
XLogP2.30
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134662340
ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661613
ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664146
ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664857
ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659980
ethyl 2-[2-fluoro-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665024
ethyl 2-[4-methoxy-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668278
ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134677650
ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248
ethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134666685
ethyl 2-[3-(difluoromethyl)-2-fluoro-5-nitro-4-pyridinyl]acetate
CID 133104496
ethyl 2-[6-iodo-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664758

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate (CID 134671389) is ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate is CCOC(=O)Cc1c([N+](=O)[O-])cnc(C)c1OC(F)(F)F.
What is the InChIKey of ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate?
The InChIKey is OJLSTUFGGOFCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O5/c1-3-20-9(17)4-7-8(16(18)19)5-15-6(2)10(7)21-11(12,13)14/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate?
ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate has a molecular weight of 308.21 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate is sourced from PubChem (CID 134671389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).