ethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate

C12H9F2NO3 — CID 751784

IUPACethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C12H9F2NO3/c1-2-18-12(17)7-5-15-10-4-9(14)8(13)3-6(10)11(7)16/h3-5H,2H2,1H3,(H,15,16)
InChIKeyPVQWGRDZOWBHIC-UHFFFAOYSA-N
MW253.20 g/mol
LogP1.98
Rot. Bonds2

About ethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate

ethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 751784) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is ethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate
PubChem CID751784
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Nameethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C12H9F2NO3/c1-2-18-12(17)7-5-15-10-4-9(14)8(13)3-6(10)11(7)16/h3-5H,2H2,1H3,(H,15,16)
InChIKeyPVQWGRDZOWBHIC-UHFFFAOYSA-N
XLogP1.98
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate (CID 751784) is ethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is PVQWGRDZOWBHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3/c1-2-18-12(17)7-5-15-10-4-9(14)8(13)3-6(10)11(7)16/h3-5H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 253.20 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 751784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).