ethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate

C11H11F3N2O5 — CID 134678991

IUPACethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)(F)F)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N2O5/c1-3-20-9(17)5-7-4-8(21-11(12,13)14)15-6(2)10(7)16(18)19/h4H,3,5H2,1-2H3
InChIKeyXKFDYQJKNZSAEZ-UHFFFAOYSA-N
MW308.21 g/mol
LogP2.30
Rot. Bonds5

About ethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate

ethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate (PubChem CID 134678991) has the molecular formula C11H11F3N2O5 and a molecular weight of 308.21 g/mol. Its IUPAC name is ethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate
PubChem CID134678991
Molecular FormulaC11H11F3N2O5
Molecular Weight308.21 g/mol
Exact Mass308.06
IUPAC Nameethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)(F)F)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N2O5/c1-3-20-9(17)5-7-4-8(21-11(12,13)14)15-6(2)10(7)16(18)19/h4H,3,5H2,1-2H3
InChIKeyXKFDYQJKNZSAEZ-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-[3-iodo-2-methyl-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659970
ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134678356
ethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134672629
ethyl 2-[2-fluoro-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665024
ethyl 2-[6-methoxy-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134670252
methyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133087641
ethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate
CID 134660296
ethyl 2-[2-fluoro-3-(fluoromethyl)-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134665483
2-[2-iodo-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134676198
ethyl 2-[4-iodo-3-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681584
ethyl 2-[5-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134665425
ethyl 2-[4-fluoro-3-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659708

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate (CID 134678991) is ethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate is CCOC(=O)Cc1cc(OC(F)(F)F)nc(C)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate?
The InChIKey is XKFDYQJKNZSAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O5/c1-3-20-9(17)5-7-4-8(21-11(12,13)14)15-6(2)10(7)16(18)19/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate?
ethyl 2-[2-methyl-3-nitro-6-(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-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate is sourced from PubChem (CID 134678991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).