ethyl 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylate

C14H13F2NO3 — CID 854165

IUPACethyl 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C14H13F2NO3/c1-3-17-7-9(14(19)20-4-2)13(18)8-5-10(15)11(16)6-12(8)17/h5-7H,3-4H2,1-2H3
InChIKeyCHBYWZMBAWPPHO-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.48
Rot. Bonds3

About ethyl 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylate

ethyl 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 854165) has the molecular formula C14H13F2NO3 and a molecular weight of 281.26 g/mol. Its IUPAC name is ethyl 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
PubChem CID854165
Molecular FormulaC14H13F2NO3
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Nameethyl 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C14H13F2NO3/c1-3-17-7-9(14(19)20-4-2)13(18)8-5-10(15)11(16)6-12(8)17/h5-7H,3-4H2,1-2H3
InChIKeyCHBYWZMBAWPPHO-UHFFFAOYSA-N
XLogP2.48
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylate (CID 854165) is ethyl 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is CHBYWZMBAWPPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3/c1-3-17-7-9(14(19)20-4-2)13(18)8-5-10(15)11(16)6-12(8)17/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 281.26 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 854165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).