methyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate

C14H10F3NO4 — CID 15293031

IUPACmethyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc[n+]([O-])c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO4/c1-21-13(19)9-4-5-12(11(7-9)14(15,16)17)22-10-3-2-6-18(20)8-10/h2-8H,1H3
InChIKeyNNIHQYZHAARVTN-UHFFFAOYSA-N
MW313.23 g/mol
LogP2.92
Rot. Bonds3

About methyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate

methyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate (PubChem CID 15293031) has the molecular formula C14H10F3NO4 and a molecular weight of 313.23 g/mol. Its IUPAC name is methyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate
PubChem CID15293031
Molecular FormulaC14H10F3NO4
Molecular Weight313.23 g/mol
Exact Mass313.06
IUPAC Namemethyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc[n+]([O-])c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO4/c1-21-13(19)9-4-5-12(11(7-9)14(15,16)17)22-10-3-2-6-18(20)8-10/h2-8H,1H3
InChIKeyNNIHQYZHAARVTN-UHFFFAOYSA-N
XLogP2.92
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate (CID 15293031) is methyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate is COC(=O)c1ccc(Oc2ccc[n+]([O-])c2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate?
The InChIKey is NNIHQYZHAARVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4/c1-21-13(19)9-4-5-12(11(7-9)14(15,16)17)22-10-3-2-6-18(20)8-10/h2-8H,1H3.
What are the key properties of methyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate?
methyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate has a molecular weight of 313.23 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-oxidopyridin-1-ium-3-yl)oxy-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 15293031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).