methyl 5-bromo-2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate

C16H12Br2F3NO4 — CID 155595255

IUPACmethyl 5-bromo-2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(-c2ccccc2OCC(F)(F)F)c1CBr
InChIInChI=1S/C16H12Br2F3NO4/c1-25-15(24)9-6-10(18)14(23)22(12(9)7-17)11-4-2-3-5-13(11)26-8-16(19,20)21/h2-6H,7-8H2,1H3
InChIKeyLQLWKEOTDDPAFW-UHFFFAOYSA-N
MW499.08 g/mol
LogP4.22
Rot. Bonds5

About methyl 5-bromo-2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate

methyl 5-bromo-2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate (PubChem CID 155595255) has the molecular formula C16H12Br2F3NO4 and a molecular weight of 499.08 g/mol. Its IUPAC name is methyl 5-bromo-2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate
PubChem CID155595255
Molecular FormulaC16H12Br2F3NO4
Molecular Weight499.08 g/mol
Exact Mass496.91
IUPAC Namemethyl 5-bromo-2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(-c2ccccc2OCC(F)(F)F)c1CBr
InChIInChI=1S/C16H12Br2F3NO4/c1-25-15(24)9-6-10(18)14(23)22(12(9)7-17)11-4-2-3-5-13(11)26-8-16(19,20)21/h2-6H,7-8H2,1H3
InChIKeyLQLWKEOTDDPAFW-UHFFFAOYSA-N
XLogP4.22
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.08
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate (CID 155595255) is methyl 5-bromo-2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate is COC(=O)c1cc(Br)c(=O)n(-c2ccccc2OCC(F)(F)F)c1CBr.
What is the InChIKey of methyl 5-bromo-2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate?
The InChIKey is LQLWKEOTDDPAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2F3NO4/c1-25-15(24)9-6-10(18)14(23)22(12(9)7-17)11-4-2-3-5-13(11)26-8-16(19,20)21/h2-6H,7-8H2,1H3.
What are the key properties of methyl 5-bromo-2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate?
methyl 5-bromo-2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate has a molecular weight of 499.08 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(bromomethyl)-6-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 155595255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).