1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid

C12H8F3NO4 — CID 82250058

IUPAC1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C12H8F3NO4/c1-16-5-8(11(18)19)10(17)7-4-6(2-3-9(7)16)20-12(13,14)15/h2-5H,1H3,(H,18,19)
InChIKeyYWDHNBKBJPUKEH-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.14
Rot. Bonds2

About 1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid

1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid (PubChem CID 82250058) has the molecular formula C12H8F3NO4 and a molecular weight of 287.19 g/mol. Its IUPAC name is 1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid
PubChem CID82250058
Molecular FormulaC12H8F3NO4
Molecular Weight287.19 g/mol
Exact Mass287.04
IUPAC Name1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C12H8F3NO4/c1-16-5-8(11(18)19)10(17)7-4-6(2-3-9(7)16)20-12(13,14)15/h2-5H,1H3,(H,18,19)
InChIKeyYWDHNBKBJPUKEH-UHFFFAOYSA-N
XLogP2.14
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid?
The IUPAC name of 1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid (CID 82250058) is 1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid?
The InChIKey is YWDHNBKBJPUKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4/c1-16-5-8(11(18)19)10(17)7-4-6(2-3-9(7)16)20-12(13,14)15/h2-5H,1H3,(H,18,19).
What are the key properties of 1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid?
1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid has a molecular weight of 287.19 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid is sourced from PubChem (CID 82250058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).