methyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate

C9H7BrF3NO4 — CID 134681374

IUPACmethyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c(CBr)cc(=O)c1OC(F)(F)F
InChIInChI=1S/C9H7BrF3NO4/c1-17-8(16)6-7(18-9(11,12)13)5(15)2-4(3-10)14-6/h2H,3H2,1H3,(H,14,15)
InChIKeyJUCLQCVFKVTWKO-UHFFFAOYSA-N
MW330.06 g/mol
LogP1.96
Rot. Bonds3

About methyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate

methyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate (PubChem CID 134681374) has the molecular formula C9H7BrF3NO4 and a molecular weight of 330.06 g/mol. Its IUPAC name is methyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate
PubChem CID134681374
Molecular FormulaC9H7BrF3NO4
Molecular Weight330.06 g/mol
Exact Mass328.95
IUPAC Namemethyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c(CBr)cc(=O)c1OC(F)(F)F
InChIInChI=1S/C9H7BrF3NO4/c1-17-8(16)6-7(18-9(11,12)13)5(15)2-4(3-10)14-6/h2H,3H2,1H3,(H,14,15)
InChIKeyJUCLQCVFKVTWKO-UHFFFAOYSA-N
XLogP1.96
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.06
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate (CID 134681374) is methyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate is COC(=O)c1[nH]c(CBr)cc(=O)c1OC(F)(F)F.
What is the InChIKey of methyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate?
The InChIKey is JUCLQCVFKVTWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO4/c1-17-8(16)6-7(18-9(11,12)13)5(15)2-4(3-10)14-6/h2H,3H2,1H3,(H,14,15).
What are the key properties of methyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate?
methyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate has a molecular weight of 330.06 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate is sourced from PubChem (CID 134681374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).