methyl [2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl] carbonate

C8H6F3NO4 — CID 68506893

IUPACmethyl [2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl] carbonate
SMILESCOC(=O)Oc1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H6F3NO4/c1-15-7(14)16-4-2-3-5(8(9,10)11)12-6(4)13/h2-3H,1H3,(H,12,13)
InChIKeyLVMWQOGDNHQZCN-UHFFFAOYSA-N
MW237.13 g/mol
LogP1.54
Rot. Bonds1

About methyl [2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl] carbonate

methyl [2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl] carbonate (PubChem CID 68506893) has the molecular formula C8H6F3NO4 and a molecular weight of 237.13 g/mol. Its IUPAC name is methyl [2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl] carbonate.

Molecular Properties

Compound Namemethyl [2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl] carbonate
PubChem CID68506893
Molecular FormulaC8H6F3NO4
Molecular Weight237.13 g/mol
Exact Mass237.02
IUPAC Namemethyl [2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl] carbonate
SMILESCOC(=O)Oc1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H6F3NO4/c1-15-7(14)16-4-2-3-5(8(9,10)11)12-6(4)13/h2-3H,1H3,(H,12,13)
InChIKeyLVMWQOGDNHQZCN-UHFFFAOYSA-N
XLogP1.54
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl [2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl] carbonate?
The IUPAC name of methyl [2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl] carbonate (CID 68506893) is methyl [2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl] carbonate.
What is the SMILES notation for methyl [2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl] carbonate?
The canonical SMILES for methyl [2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl] carbonate is COC(=O)Oc1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of methyl [2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl] carbonate?
The InChIKey is LVMWQOGDNHQZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO4/c1-15-7(14)16-4-2-3-5(8(9,10)11)12-6(4)13/h2-3H,1H3,(H,12,13).
What are the key properties of methyl [2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl] carbonate?
methyl [2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl] carbonate has a molecular weight of 237.13 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl] carbonate is sourced from PubChem (CID 68506893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).