methyl 8-fluoro-1-oxo-2H-isoquinoline-3-carboxylate

C11H8FNO3 — CID 90387081

IUPACmethyl 8-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cccc(F)c2c(=O)[nH]1
InChIInChI=1S/C11H8FNO3/c1-16-11(15)8-5-6-3-2-4-7(12)9(6)10(14)13-8/h2-5H,1H3,(H,13,14)
InChIKeyAJWLCNAJCFXTKB-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.45
Rot. Bonds1

About methyl 8-fluoro-1-oxo-2H-isoquinoline-3-carboxylate

methyl 8-fluoro-1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 90387081) has the molecular formula C11H8FNO3 and a molecular weight of 221.19 g/mol. Its IUPAC name is methyl 8-fluoro-1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID90387081
Molecular FormulaC11H8FNO3
Molecular Weight221.19 g/mol
Exact Mass221.05
IUPAC Namemethyl 8-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cccc(F)c2c(=O)[nH]1
InChIInChI=1S/C11H8FNO3/c1-16-11(15)8-5-6-3-2-4-7(12)9(6)10(14)13-8/h2-5H,1H3,(H,13,14)
InChIKeyAJWLCNAJCFXTKB-UHFFFAOYSA-N
XLogP1.45
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 8-fluoro-1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 8-fluoro-1-oxo-2H-isoquinoline-3-carboxylate (CID 90387081) is methyl 8-fluoro-1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 8-fluoro-1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 8-fluoro-1-oxo-2H-isoquinoline-3-carboxylate is COC(=O)c1cc2cccc(F)c2c(=O)[nH]1.
What is the InChIKey of methyl 8-fluoro-1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is AJWLCNAJCFXTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3/c1-16-11(15)8-5-6-3-2-4-7(12)9(6)10(14)13-8/h2-5H,1H3,(H,13,14).
What are the key properties of methyl 8-fluoro-1-oxo-2H-isoquinoline-3-carboxylate?
methyl 8-fluoro-1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 221.19 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-fluoro-1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 90387081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).