methyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate

C11H9F2NO4 — CID 169092776

IUPACmethyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(F)(F)C(O)NC2=O
InChIInChI=1S/C11H9F2NO4/c1-18-9(16)5-2-3-6-7(4-5)11(12,13)10(17)14-8(6)15/h2-4,10,17H,1H3,(H,14,15)
InChIKeyFLIYQOMLSHXBHJ-UHFFFAOYSA-N
MW257.19 g/mol
LogP0.63
Rot. Bonds1

About methyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate

methyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate (PubChem CID 169092776) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is methyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate
PubChem CID169092776
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Namemethyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(F)(F)C(O)NC2=O
InChIInChI=1S/C11H9F2NO4/c1-18-9(16)5-2-3-6-7(4-5)11(12,13)10(17)14-8(6)15/h2-4,10,17H,1H3,(H,14,15)
InChIKeyFLIYQOMLSHXBHJ-UHFFFAOYSA-N
XLogP0.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate?
The IUPAC name of methyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate (CID 169092776) is methyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate.
What is the SMILES notation for methyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate?
The canonical SMILES for methyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)C(F)(F)C(O)NC2=O.
What is the InChIKey of methyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate?
The InChIKey is FLIYQOMLSHXBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c1-18-9(16)5-2-3-6-7(4-5)11(12,13)10(17)14-8(6)15/h2-4,10,17H,1H3,(H,14,15).
What are the key properties of methyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate?
methyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate has a molecular weight of 257.19 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate is sourced from PubChem (CID 169092776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).