ethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate

C12H8BrF2NO4 — CID 54735724

IUPACethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(O)c2cc(F)c(Br)c(F)c2[nH]c1=O
InChIInChI=1S/C12H8BrF2NO4/c1-2-20-12(19)6-10(17)4-3-5(14)7(13)8(15)9(4)16-11(6)18/h3H,2H2,1H3,(H2,16,17,18)
InChIKeyCJRONMFLUFPTFZ-UHFFFAOYSA-N
MW348.10 g/mol
LogP2.45
Rot. Bonds2

About ethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate

ethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 54735724) has the molecular formula C12H8BrF2NO4 and a molecular weight of 348.10 g/mol. Its IUPAC name is ethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
PubChem CID54735724
Molecular FormulaC12H8BrF2NO4
Molecular Weight348.10 g/mol
Exact Mass346.96
IUPAC Nameethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(O)c2cc(F)c(Br)c(F)c2[nH]c1=O
InChIInChI=1S/C12H8BrF2NO4/c1-2-20-12(19)6-10(17)4-3-5(14)7(13)8(15)9(4)16-11(6)18/h3H,2H2,1H3,(H2,16,17,18)
InChIKeyCJRONMFLUFPTFZ-UHFFFAOYSA-N
XLogP2.45
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.10
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate (CID 54735724) is ethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c(O)c2cc(F)c(Br)c(F)c2[nH]c1=O.
What is the InChIKey of ethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is CJRONMFLUFPTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO4/c1-2-20-12(19)6-10(17)4-3-5(14)7(13)8(15)9(4)16-11(6)18/h3H,2H2,1H3,(H2,16,17,18).
What are the key properties of ethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
ethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 348.10 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 54735724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).