ethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate

C10H9F3N2O6 — CID 134660296

IUPACethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)(F)F)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O6/c1-2-20-7(16)4-5-3-6(21-10(11,12)13)14-9(17)8(5)15(18)19/h3H,2,4H2,1H3,(H,14,17)
InChIKeyWLIRLSBOKOCGKL-UHFFFAOYSA-N
MW310.18 g/mol
LogP1.29
Rot. Bonds5

About ethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate

ethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate (PubChem CID 134660296) has the molecular formula C10H9F3N2O6 and a molecular weight of 310.18 g/mol. Its IUPAC name is ethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate
PubChem CID134660296
Molecular FormulaC10H9F3N2O6
Molecular Weight310.18 g/mol
Exact Mass310.04
IUPAC Nameethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)(F)F)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O6/c1-2-20-7(16)4-5-3-6(21-10(11,12)13)14-9(17)8(5)15(18)19/h3H,2,4H2,1H3,(H,14,17)
InChIKeyWLIRLSBOKOCGKL-UHFFFAOYSA-N
XLogP1.29
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 51.29
H-Bond Donors ≤ 51
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-[5-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134665425
ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate
CID 134660258
ethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134678991
ethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134672629
ethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134678407
ethyl 2-[3-methyl-6-oxo-2-(trifluoromethoxy)-1H-pyridin-4-yl]acetate
CID 134680788
ethyl 2-[6-(difluoromethyl)-3-nitro-4-oxo-1H-pyridin-2-yl]acetate
CID 133103048
ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
CID 171028760
ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134678356
ethyl 2-[6-methoxy-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134670252
ethyl 2-[2-fluoro-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665024
ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate
CID 133103191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate?
The IUPAC name of ethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate (CID 134660296) is ethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate is CCOC(=O)Cc1cc(OC(F)(F)F)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate?
The InChIKey is WLIRLSBOKOCGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O6/c1-2-20-7(16)4-5-3-6(21-10(11,12)13)14-9(17)8(5)15(18)19/h3H,2,4H2,1H3,(H,14,17).
What are the key properties of ethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate?
ethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate has a molecular weight of 310.18 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate is sourced from PubChem (CID 134660296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).