methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate

C12H8F3NO3 — CID 22017497

IUPACmethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H8F3NO3/c1-19-11(18)9-5-10(17)7-3-2-6(12(13,14)15)4-8(7)16-9/h2-5H,1H3,(H,16,17)
InChIKeyHXMSYFTWUSYAPH-UHFFFAOYSA-N
MW271.19 g/mol
LogP2.33
Rot. Bonds1

About methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate

methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate (PubChem CID 22017497) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate
PubChem CID22017497
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Namemethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H8F3NO3/c1-19-11(18)9-5-10(17)7-3-2-6(12(13,14)15)4-8(7)16-9/h2-5H,1H3,(H,16,17)
InChIKeyHXMSYFTWUSYAPH-UHFFFAOYSA-N
XLogP2.33
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate?
The IUPAC name of methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate (CID 22017497) is methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate?
The canonical SMILES for methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate is COC(=O)c1cc(=O)c2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate?
The InChIKey is HXMSYFTWUSYAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c1-19-11(18)9-5-10(17)7-3-2-6(12(13,14)15)4-8(7)16-9/h2-5H,1H3,(H,16,17).
What are the key properties of methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate?
methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate has a molecular weight of 271.19 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate is sourced from PubChem (CID 22017497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).