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

C10H9F3N2O6 — CID 134666685

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

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

ethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate (PubChem CID 134666685) has the molecular formula C10H9F3N2O6 and a molecular weight of 310.18 g/mol. Its IUPAC name is ethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
PubChem CID134666685
Molecular FormulaC10H9F3N2O6
Molecular Weight310.18 g/mol
Exact Mass310.04
IUPAC Nameethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(O)cnc(OC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O6/c1-2-20-7(17)3-5-6(16)4-14-9(8(5)15(18)19)21-10(11,12)13/h4,16H,2-3H2,1H3
InChIKeyYWBKRBZCYWOEQT-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-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134662679
ethyl 2-[5-hydroxy-3-methyl-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134664130
ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661613
ethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134672629
ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134671389
methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668887
ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134660254
ethyl 2-[4-iodo-3-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681584
ethyl 2-[6-iodo-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664758
ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661063
ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664146
ethyl 2-[5-(aminomethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 134661682

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate (CID 134666685) is ethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate is CCOC(=O)Cc1c(O)cnc(OC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The InChIKey is YWBKRBZCYWOEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O6/c1-2-20-7(17)3-5-6(16)4-14-9(8(5)15(18)19)21-10(11,12)13/h4,16H,2-3H2,1H3.
What are the key properties of ethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate?
ethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-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-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate is sourced from PubChem (CID 134666685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).