2-bromo-5-methyl-6-(2,3,4,5,6-pentafluorophenoxy)carbonylpyridin-3-olate

C13H4BrF5NO3- — CID 178149288

IUPAC2-bromo-5-methyl-6-(2,3,4,5,6-pentafluorophenoxy)carbonylpyridin-3-olate
SMILESCc1cc([O-])c(Br)nc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H5BrF5NO3/c1-3-2-4(21)12(14)20-10(3)13(22)23-11-8(18)6(16)5(15)7(17)9(11)19/h2,21H,1H3/p-1
InChIKeyIBJOLCWQMDBCJS-UHFFFAOYSA-M
MW397.07 g/mol
LogP3.14
Rot. Bonds2

About 2-bromo-5-methyl-6-(2,3,4,5,6-pentafluorophenoxy)carbonylpyridin-3-olate

2-bromo-5-methyl-6-(2,3,4,5,6-pentafluorophenoxy)carbonylpyridin-3-olate (PubChem CID 178149288) has the molecular formula C13H4BrF5NO3- and a molecular weight of 397.07 g/mol. Its IUPAC name is 2-bromo-5-methyl-6-(2,3,4,5,6-pentafluorophenoxy)carbonylpyridin-3-olate.

Molecular Properties

Compound Name2-bromo-5-methyl-6-(2,3,4,5,6-pentafluorophenoxy)carbonylpyridin-3-olate
PubChem CID178149288
Molecular FormulaC13H4BrF5NO3-
Molecular Weight397.07 g/mol
Exact Mass395.93
IUPAC Name2-bromo-5-methyl-6-(2,3,4,5,6-pentafluorophenoxy)carbonylpyridin-3-olate
SMILESCc1cc([O-])c(Br)nc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H5BrF5NO3/c1-3-2-4(21)12(14)20-10(3)13(22)23-11-8(18)6(16)5(15)7(17)9(11)19/h2,21H,1H3/p-1
InChIKeyIBJOLCWQMDBCJS-UHFFFAOYSA-M
XLogP3.14
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.07
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-6-(2,3,4,5,6-pentafluorophenoxy)carbonylpyridin-3-olate?
The IUPAC name of 2-bromo-5-methyl-6-(2,3,4,5,6-pentafluorophenoxy)carbonylpyridin-3-olate (CID 178149288) is 2-bromo-5-methyl-6-(2,3,4,5,6-pentafluorophenoxy)carbonylpyridin-3-olate.
What is the SMILES notation for 2-bromo-5-methyl-6-(2,3,4,5,6-pentafluorophenoxy)carbonylpyridin-3-olate?
The canonical SMILES for 2-bromo-5-methyl-6-(2,3,4,5,6-pentafluorophenoxy)carbonylpyridin-3-olate is Cc1cc([O-])c(Br)nc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-bromo-5-methyl-6-(2,3,4,5,6-pentafluorophenoxy)carbonylpyridin-3-olate?
The InChIKey is IBJOLCWQMDBCJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H5BrF5NO3/c1-3-2-4(21)12(14)20-10(3)13(22)23-11-8(18)6(16)5(15)7(17)9(11)19/h2,21H,1H3/p-1.
What are the key properties of 2-bromo-5-methyl-6-(2,3,4,5,6-pentafluorophenoxy)carbonylpyridin-3-olate?
2-bromo-5-methyl-6-(2,3,4,5,6-pentafluorophenoxy)carbonylpyridin-3-olate has a molecular weight of 397.07 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-6-(2,3,4,5,6-pentafluorophenoxy)carbonylpyridin-3-olate is sourced from PubChem (CID 178149288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).