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

C9H7F3N2O6 — CID 134678454

IUPACmethyl 2-[5-hydroxy-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(O)c([N+](=O)[O-])c1OC(F)(F)F
InChIInChI=1S/C9H7F3N2O6/c1-19-6(16)2-4-8(20-9(10,11)12)7(14(17)18)5(15)3-13-4/h3,15H,2H2,1H3
InChIKeyKPEZQJLNXDFMSB-UHFFFAOYSA-N
MW296.16 g/mol
LogP1.31
Rot. Bonds4

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

methyl 2-[5-hydroxy-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134678454) has the molecular formula C9H7F3N2O6 and a molecular weight of 296.16 g/mol. Its IUPAC name is methyl 2-[5-hydroxy-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-hydroxy-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134678454
Molecular FormulaC9H7F3N2O6
Molecular Weight296.16 g/mol
Exact Mass296.03
IUPAC Namemethyl 2-[5-hydroxy-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(O)c([N+](=O)[O-])c1OC(F)(F)F
InChIInChI=1S/C9H7F3N2O6/c1-19-6(16)2-4-8(20-9(10,11)12)7(14(17)18)5(15)3-13-4/h3,15H,2H2,1H3
InChIKeyKPEZQJLNXDFMSB-UHFFFAOYSA-N
XLogP1.31
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 51.31
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

methyl 2-[5-methoxy-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668265
methyl 2-[3-methoxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134677978
6-methyl-4-nitro-5-(trifluoromethoxy)pyridin-3-ol
CID 130111846
methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668887
methyl 2-[4-amino-5-(aminomethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133086377
methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 134682906
methyl 2-[4-methoxy-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668272
methyl 2-[5-hydroxy-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659697
methyl 2-[6-(aminomethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679834
methyl 2-[3-iodo-5-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679712
methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134680024
methyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677069

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-hydroxy-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-hydroxy-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134678454) is methyl 2-[5-hydroxy-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-hydroxy-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-hydroxy-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetate is COC(=O)Cc1ncc(O)c([N+](=O)[O-])c1OC(F)(F)F.
What is the InChIKey of methyl 2-[5-hydroxy-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is KPEZQJLNXDFMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O6/c1-19-6(16)2-4-8(20-9(10,11)12)7(14(17)18)5(15)3-13-4/h3,15H,2H2,1H3.
What are the key properties of methyl 2-[5-hydroxy-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetate?
methyl 2-[5-hydroxy-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 296.16 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-hydroxy-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134678454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).