methyl 3-bromo-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carboxylate

C8H5BrF3NO3 — CID 169249743

IUPACmethyl 3-bromo-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)c[nH]c(=O)c1Br
InChIInChI=1S/C8H5BrF3NO3/c1-16-7(15)4-3(8(10,11)12)2-13-6(14)5(4)9/h2H,1H3,(H,13,14)
InChIKeyIBBWWLLIOYYQDT-UHFFFAOYSA-N
MW300.03 g/mol
LogP1.94
Rot. Bonds1

About methyl 3-bromo-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carboxylate

methyl 3-bromo-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carboxylate (PubChem CID 169249743) has the molecular formula C8H5BrF3NO3 and a molecular weight of 300.03 g/mol. Its IUPAC name is methyl 3-bromo-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carboxylate
PubChem CID169249743
Molecular FormulaC8H5BrF3NO3
Molecular Weight300.03 g/mol
Exact Mass298.94
IUPAC Namemethyl 3-bromo-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)c[nH]c(=O)c1Br
InChIInChI=1S/C8H5BrF3NO3/c1-16-7(15)4-3(8(10,11)12)2-13-6(14)5(4)9/h2H,1H3,(H,13,14)
InChIKeyIBBWWLLIOYYQDT-UHFFFAOYSA-N
XLogP1.94
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.03
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carboxylate?
The IUPAC name of methyl 3-bromo-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carboxylate (CID 169249743) is methyl 3-bromo-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-bromo-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carboxylate?
The canonical SMILES for methyl 3-bromo-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carboxylate is COC(=O)c1c(C(F)(F)F)c[nH]c(=O)c1Br.
What is the InChIKey of methyl 3-bromo-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carboxylate?
The InChIKey is IBBWWLLIOYYQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO3/c1-16-7(15)4-3(8(10,11)12)2-13-6(14)5(4)9/h2H,1H3,(H,13,14).
What are the key properties of methyl 3-bromo-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carboxylate?
methyl 3-bromo-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carboxylate has a molecular weight of 300.03 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carboxylate is sourced from PubChem (CID 169249743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).