methyl 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetate

C9H7F3N2O5 — CID 66936440

IUPACmethyl 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetate
SMILESCOC(=O)COc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N2O5/c1-18-7(15)4-19-8-6(14(16)17)2-5(3-13-8)9(10,11)12/h2-3H,4H2,1H3
InChIKeyLANPVMBUKKIGFA-UHFFFAOYSA-N
MW280.16 g/mol
LogP1.56
Rot. Bonds4

About methyl 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetate

methyl 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetate (PubChem CID 66936440) has the molecular formula C9H7F3N2O5 and a molecular weight of 280.16 g/mol. Its IUPAC name is methyl 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetate
PubChem CID66936440
Molecular FormulaC9H7F3N2O5
Molecular Weight280.16 g/mol
Exact Mass280.03
IUPAC Namemethyl 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetate
SMILESCOC(=O)COc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N2O5/c1-18-7(15)4-19-8-6(14(16)17)2-5(3-13-8)9(10,11)12/h2-3H,4H2,1H3
InChIKeyLANPVMBUKKIGFA-UHFFFAOYSA-N
XLogP1.56
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetate?
The IUPAC name of methyl 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetate (CID 66936440) is methyl 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetate is COC(=O)COc1ncc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetate?
The InChIKey is LANPVMBUKKIGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O5/c1-18-7(15)4-19-8-6(14(16)17)2-5(3-13-8)9(10,11)12/h2-3H,4H2,1H3.
What are the key properties of methyl 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetate?
methyl 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetate has a molecular weight of 280.16 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 66936440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).