dimethyl 6-chloro-8-fluoroquinoline-2,4-dicarboxylate

C13H9ClFNO4 — CID 118170889

IUPACdimethyl 6-chloro-8-fluoroquinoline-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c2cc(Cl)cc(F)c2n1
InChIInChI=1S/C13H9ClFNO4/c1-19-12(17)8-5-10(13(18)20-2)16-11-7(8)3-6(14)4-9(11)15/h3-5H,1-2H3
InChIKeyZTGKKIPVCQEOLB-UHFFFAOYSA-N
MW297.67 g/mol
LogP2.60
Rot. Bonds2

About dimethyl 6-chloro-8-fluoroquinoline-2,4-dicarboxylate

dimethyl 6-chloro-8-fluoroquinoline-2,4-dicarboxylate (PubChem CID 118170889) has the molecular formula C13H9ClFNO4 and a molecular weight of 297.67 g/mol. Its IUPAC name is dimethyl 6-chloro-8-fluoroquinoline-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-chloro-8-fluoroquinoline-2,4-dicarboxylate
PubChem CID118170889
Molecular FormulaC13H9ClFNO4
Molecular Weight297.67 g/mol
Exact Mass297.02
IUPAC Namedimethyl 6-chloro-8-fluoroquinoline-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c2cc(Cl)cc(F)c2n1
InChIInChI=1S/C13H9ClFNO4/c1-19-12(17)8-5-10(13(18)20-2)16-11-7(8)3-6(14)4-9(11)15/h3-5H,1-2H3
InChIKeyZTGKKIPVCQEOLB-UHFFFAOYSA-N
XLogP2.60
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.67
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-chloro-8-fluoroquinoline-2,4-dicarboxylate?
The IUPAC name of dimethyl 6-chloro-8-fluoroquinoline-2,4-dicarboxylate (CID 118170889) is dimethyl 6-chloro-8-fluoroquinoline-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-chloro-8-fluoroquinoline-2,4-dicarboxylate?
The canonical SMILES for dimethyl 6-chloro-8-fluoroquinoline-2,4-dicarboxylate is COC(=O)c1cc(C(=O)OC)c2cc(Cl)cc(F)c2n1.
What is the InChIKey of dimethyl 6-chloro-8-fluoroquinoline-2,4-dicarboxylate?
The InChIKey is ZTGKKIPVCQEOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO4/c1-19-12(17)8-5-10(13(18)20-2)16-11-7(8)3-6(14)4-9(11)15/h3-5H,1-2H3.
What are the key properties of dimethyl 6-chloro-8-fluoroquinoline-2,4-dicarboxylate?
dimethyl 6-chloro-8-fluoroquinoline-2,4-dicarboxylate has a molecular weight of 297.67 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-chloro-8-fluoroquinoline-2,4-dicarboxylate is sourced from PubChem (CID 118170889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).