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

C10H9F3N2O6 — CID 134661613

IUPACethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c([N+](=O)[O-])ncc(O)c1OC(F)(F)F
InChIInChI=1S/C10H9F3N2O6/c1-2-20-7(17)3-5-8(21-10(11,12)13)6(16)4-14-9(5)15(18)19/h4,16H,2-3H2,1H3
InChIKeyIOGNJLFNCCHQMK-UHFFFAOYSA-N
MW310.18 g/mol
LogP1.70
Rot. Bonds5

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

ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134661613) has the molecular formula C10H9F3N2O6 and a molecular weight of 310.18 g/mol. Its IUPAC name is ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134661613
Molecular FormulaC10H9F3N2O6
Molecular Weight310.18 g/mol
Exact Mass310.04
IUPAC Nameethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c([N+](=O)[O-])ncc(O)c1OC(F)(F)F
InChIInChI=1S/C10H9F3N2O6/c1-2-20-7(17)3-5-8(21-10(11,12)13)6(16)4-14-9(5)15(18)19/h4,16H,2-3H2,1H3
InChIKeyIOGNJLFNCCHQMK-UHFFFAOYSA-N
XLogP1.70
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 51.70
H-Bond Donors ≤ 51
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-(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-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134671389
ethyl 2-[4-methoxy-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668278
ethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134666685
4-(aminomethyl)-6-nitro-5-(trifluoromethoxy)pyridin-3-ol
CID 118829972
ethyl 2-[5-hydroxy-3-methyl-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134664130
ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
CID 133104696
ethyl 4-methoxy-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670205
ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134662679
ethyl 2-[5-(difluoromethyl)-3-fluoro-2-nitro-4-pyridinyl]acetate
CID 133105114
ethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670328

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134661613) is ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1c([N+](=O)[O-])ncc(O)c1OC(F)(F)F.
What is the InChIKey of ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is IOGNJLFNCCHQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O6/c1-2-20-7(17)3-5-8(21-10(11,12)13)6(16)4-14-9(5)15(18)19/h4,16H,2-3H2,1H3.
What are the key properties of ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate has a molecular weight of 310.18 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134661613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).