6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid

C12H7ClF3NO3 — CID 66487885

IUPAC6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc(Cl)c(C(F)(F)F)cc21
InChIInChI=1S/C12H7ClF3NO3/c1-17-4-6(11(19)20)10(18)5-2-8(13)7(3-9(5)17)12(14,15)16/h2-4H,1H3,(H,19,20)
InChIKeyAZHYFBKAEIWGAS-UHFFFAOYSA-N
MW305.64 g/mol
LogP2.91
Rot. Bonds1

About 6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid

6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 66487885) has the molecular formula C12H7ClF3NO3 and a molecular weight of 305.64 g/mol. Its IUPAC name is 6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID66487885
Molecular FormulaC12H7ClF3NO3
Molecular Weight305.64 g/mol
Exact Mass305.01
IUPAC Name6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc(Cl)c(C(F)(F)F)cc21
InChIInChI=1S/C12H7ClF3NO3/c1-17-4-6(11(19)20)10(18)5-2-8(13)7(3-9(5)17)12(14,15)16/h2-4H,1H3,(H,19,20)
InChIKeyAZHYFBKAEIWGAS-UHFFFAOYSA-N
XLogP2.91
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid (CID 66487885) is 6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2cc(Cl)c(C(F)(F)F)cc21.
What is the InChIKey of 6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is AZHYFBKAEIWGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO3/c1-17-4-6(11(19)20)10(18)5-2-8(13)7(3-9(5)17)12(14,15)16/h2-4H,1H3,(H,19,20).
What are the key properties of 6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid?
6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 305.64 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 66487885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).