2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid

C12H8F3NO3 — CID 82063004

IUPAC2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)8-1-2-9-7(5-8)3-4-16(11(9)19)6-10(17)18/h1-5H,6H2,(H,17,18)
InChIKeyXGWHGDUCSWMBPL-UHFFFAOYSA-N
MW271.19 g/mol
LogP2.10
Rot. Bonds2

About 2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid

2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid (PubChem CID 82063004) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid
PubChem CID82063004
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)8-1-2-9-7(5-8)3-4-16(11(9)19)6-10(17)18/h1-5H,6H2,(H,17,18)
InChIKeyXGWHGDUCSWMBPL-UHFFFAOYSA-N
XLogP2.10
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid (CID 82063004) is 2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid is O=C(O)Cn1ccc2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of 2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid?
The InChIKey is XGWHGDUCSWMBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c13-12(14,15)8-1-2-9-7(5-8)3-4-16(11(9)19)6-10(17)18/h1-5H,6H2,(H,17,18).
What are the key properties of 2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid?
2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid has a molecular weight of 271.19 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 82063004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).