ethyl 6-bromo-7-fluoro-4-oxo-1H-quinoline-3-carboxylate

C12H9BrFNO3 — CID 10448324

IUPACethyl 6-bromo-7-fluoro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(F)c(Br)cc2c1=O
InChIInChI=1S/C12H9BrFNO3/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)
InChIKeyLMQDIXWMOUCVKZ-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.61
Rot. Bonds2

About ethyl 6-bromo-7-fluoro-4-oxo-1H-quinoline-3-carboxylate

ethyl 6-bromo-7-fluoro-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 10448324) has the molecular formula C12H9BrFNO3 and a molecular weight of 314.11 g/mol. Its IUPAC name is ethyl 6-bromo-7-fluoro-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-7-fluoro-4-oxo-1H-quinoline-3-carboxylate
PubChem CID10448324
Molecular FormulaC12H9BrFNO3
Molecular Weight314.11 g/mol
Exact Mass312.97
IUPAC Nameethyl 6-bromo-7-fluoro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(F)c(Br)cc2c1=O
InChIInChI=1S/C12H9BrFNO3/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)
InChIKeyLMQDIXWMOUCVKZ-UHFFFAOYSA-N
XLogP2.61
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-7-fluoro-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-7-fluoro-4-oxo-1H-quinoline-3-carboxylate (CID 10448324) is ethyl 6-bromo-7-fluoro-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-7-fluoro-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-7-fluoro-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(F)c(Br)cc2c1=O.
What is the InChIKey of ethyl 6-bromo-7-fluoro-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is LMQDIXWMOUCVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO3/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-bromo-7-fluoro-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6-bromo-7-fluoro-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 314.11 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-7-fluoro-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 10448324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).