methyl 6,7-difluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate

C12H9F2NO4 — CID 134603864

IUPACmethyl 6,7-difluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2c(OC)c(F)c(F)cc2c1=O
InChIInChI=1S/C12H9F2NO4/c1-18-11-8(14)7(13)3-5-9(11)15-4-6(10(5)16)12(17)19-2/h3-4H,1-2H3,(H,15,16)
InChIKeyKBOOLGDYICJZTP-UHFFFAOYSA-N
MW269.20 g/mol
LogP1.60
Rot. Bonds2

About methyl 6,7-difluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate

methyl 6,7-difluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 134603864) has the molecular formula C12H9F2NO4 and a molecular weight of 269.20 g/mol. Its IUPAC name is methyl 6,7-difluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-difluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate
PubChem CID134603864
Molecular FormulaC12H9F2NO4
Molecular Weight269.20 g/mol
Exact Mass269.05
IUPAC Namemethyl 6,7-difluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2c(OC)c(F)c(F)cc2c1=O
InChIInChI=1S/C12H9F2NO4/c1-18-11-8(14)7(13)3-5-9(11)15-4-6(10(5)16)12(17)19-2/h3-4H,1-2H3,(H,15,16)
InChIKeyKBOOLGDYICJZTP-UHFFFAOYSA-N
XLogP1.60
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6,7-difluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 6,7-difluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate (CID 134603864) is methyl 6,7-difluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 6,7-difluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 6,7-difluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2c(OC)c(F)c(F)cc2c1=O.
What is the InChIKey of methyl 6,7-difluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is KBOOLGDYICJZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO4/c1-18-11-8(14)7(13)3-5-9(11)15-4-6(10(5)16)12(17)19-2/h3-4H,1-2H3,(H,15,16).
What are the key properties of methyl 6,7-difluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate?
methyl 6,7-difluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 269.20 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-difluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 134603864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).