methyl 3-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-2-carboxylate

C15H12F3NO3 — CID 67025289

IUPACmethyl 3-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c(=O)c(-c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C15H12F3NO3/c1-8-6-11(13(20)19-12(8)14(21)22-2)9-4-3-5-10(7-9)15(16,17)18/h3-7H,1-2H3,(H,19,20)
InChIKeyMFLDGUGJDWRQHJ-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.16
Rot. Bonds2

About methyl 3-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-2-carboxylate

methyl 3-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-2-carboxylate (PubChem CID 67025289) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is methyl 3-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-2-carboxylate
PubChem CID67025289
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Namemethyl 3-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c(=O)c(-c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C15H12F3NO3/c1-8-6-11(13(20)19-12(8)14(21)22-2)9-4-3-5-10(7-9)15(16,17)18/h3-7H,1-2H3,(H,19,20)
InChIKeyMFLDGUGJDWRQHJ-UHFFFAOYSA-N
XLogP3.16
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 3-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-2-carboxylate (CID 67025289) is methyl 3-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 3-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-2-carboxylate is COC(=O)c1[nH]c(=O)c(-c2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of methyl 3-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-2-carboxylate?
The InChIKey is MFLDGUGJDWRQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-8-6-11(13(20)19-12(8)14(21)22-2)9-4-3-5-10(7-9)15(16,17)18/h3-7H,1-2H3,(H,19,20).
What are the key properties of methyl 3-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-2-carboxylate?
methyl 3-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-2-carboxylate has a molecular weight of 311.26 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-2-carboxylate is sourced from PubChem (CID 67025289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).