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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Related Compounds

2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetic acid
CID 702585
2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile
CID 82143749
2-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(trifluoromethyl)isoquinolin-1-one
CID 167255660
3,10-bis(trifluoromethyl)picene
CID 88902241
2-[4-chloro-2-oxo-7-(trifluoromethyl)quinolin-1-yl]acetic acid
CID 69290578
3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid
CID 53264281
3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid
CID 82063042
2-[3-iodo-5-(trifluoromethyl)indazol-1-yl]acetic acid
CID 71223421
2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid
CID 82063019
3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid
CID 117099846
ethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid
CID 142847434
2-[6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]carbamoyl]indol-1-yl]acetic acid
CID 11704336

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).