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

C11H11F3N2O5 — CID 134672629

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

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

ethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate (PubChem CID 134672629) has the molecular formula C11H11F3N2O5 and a molecular weight of 308.21 g/mol. Its IUPAC name is ethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
PubChem CID134672629
Molecular FormulaC11H11F3N2O5
Molecular Weight308.21 g/mol
Exact Mass308.06
IUPAC Nameethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C)nc(OC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N2O5/c1-3-20-8(17)5-7-4-6(2)15-10(9(7)16(18)19)21-11(12,13)14/h4H,3,5H2,1-2H3
InChIKeyICNSQOMGBLRCDQ-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-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134678991
ethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134666685
ethyl 4-methyl-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134669478
ethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate
CID 134660296
ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134678356
ethyl 2-[6-iodo-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664758
ethyl 2-[4-methoxy-6-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681865
4-methoxy-6-methyl-3-nitro-2-(trifluoromethoxy)pyridine
CID 134659446
ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134666796
ethyl 2-[6-methoxy-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134670252
ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134662679
ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682803

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate (CID 134672629) is ethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate is CCOC(=O)Cc1cc(C)nc(OC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The InChIKey is ICNSQOMGBLRCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O5/c1-3-20-8(17)5-7-4-6(2)15-10(9(7)16(18)19)21-11(12,13)14/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate?
ethyl 2-[6-methyl-3-nitro-2-(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-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate is sourced from PubChem (CID 134672629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).