methyl 3,4-dihydroxy-5-(trifluoromethyl)-2H-pyridine-1-carboxylate

C8H8F3NO4 — CID 71100164

IUPACmethyl 3,4-dihydroxy-5-(trifluoromethyl)-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1C=C(C(F)(F)F)C(O)=C(O)C1
InChIInChI=1S/C8H8F3NO4/c1-16-7(15)12-2-4(8(9,10)11)6(14)5(13)3-12/h2,13-14H,3H2,1H3
InChIKeyJRGJLFYJVGPZHI-UHFFFAOYSA-N
MW239.15 g/mol
LogP1.84
Rot. Bonds

About methyl 3,4-dihydroxy-5-(trifluoromethyl)-2H-pyridine-1-carboxylate

methyl 3,4-dihydroxy-5-(trifluoromethyl)-2H-pyridine-1-carboxylate (PubChem CID 71100164) has the molecular formula C8H8F3NO4 and a molecular weight of 239.15 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-5-(trifluoromethyl)-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-5-(trifluoromethyl)-2H-pyridine-1-carboxylate
PubChem CID71100164
Molecular FormulaC8H8F3NO4
Molecular Weight239.15 g/mol
Exact Mass239.04
IUPAC Namemethyl 3,4-dihydroxy-5-(trifluoromethyl)-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1C=C(C(F)(F)F)C(O)=C(O)C1
InChIInChI=1S/C8H8F3NO4/c1-16-7(15)12-2-4(8(9,10)11)6(14)5(13)3-12/h2,13-14H,3H2,1H3
InChIKeyJRGJLFYJVGPZHI-UHFFFAOYSA-N
XLogP1.84
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-5-(trifluoromethyl)-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 3,4-dihydroxy-5-(trifluoromethyl)-2H-pyridine-1-carboxylate (CID 71100164) is methyl 3,4-dihydroxy-5-(trifluoromethyl)-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 3,4-dihydroxy-5-(trifluoromethyl)-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 3,4-dihydroxy-5-(trifluoromethyl)-2H-pyridine-1-carboxylate is COC(=O)N1C=C(C(F)(F)F)C(O)=C(O)C1.
What is the InChIKey of methyl 3,4-dihydroxy-5-(trifluoromethyl)-2H-pyridine-1-carboxylate?
The InChIKey is JRGJLFYJVGPZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO4/c1-16-7(15)12-2-4(8(9,10)11)6(14)5(13)3-12/h2,13-14H,3H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-5-(trifluoromethyl)-2H-pyridine-1-carboxylate?
methyl 3,4-dihydroxy-5-(trifluoromethyl)-2H-pyridine-1-carboxylate has a molecular weight of 239.15 g/mol, XLogP of 1.84, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-5-(trifluoromethyl)-2H-pyridine-1-carboxylate is sourced from PubChem (CID 71100164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).