ethyl 6-bromo-8-fluoro-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate

C15H15BrFNO3 — CID 177188487

IUPACethyl 6-bromo-8-fluoro-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)c2cc(Br)cc(F)c2[nH]c1=O
InChIInChI=1S/C15H15BrFNO3/c1-4-21-15(20)12-11(7(2)3)9-5-8(16)6-10(17)13(9)18-14(12)19/h5-7H,4H2,1-3H3,(H,18,19)
InChIKeyXVVSDANDBYIMOC-UHFFFAOYSA-N
MW356.19 g/mol
LogP3.73
Rot. Bonds3

About ethyl 6-bromo-8-fluoro-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate

ethyl 6-bromo-8-fluoro-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate (PubChem CID 177188487) has the molecular formula C15H15BrFNO3 and a molecular weight of 356.19 g/mol. Its IUPAC name is ethyl 6-bromo-8-fluoro-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-8-fluoro-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate
PubChem CID177188487
Molecular FormulaC15H15BrFNO3
Molecular Weight356.19 g/mol
Exact Mass355.02
IUPAC Nameethyl 6-bromo-8-fluoro-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)c2cc(Br)cc(F)c2[nH]c1=O
InChIInChI=1S/C15H15BrFNO3/c1-4-21-15(20)12-11(7(2)3)9-5-8(16)6-10(17)13(9)18-14(12)19/h5-7H,4H2,1-3H3,(H,18,19)
InChIKeyXVVSDANDBYIMOC-UHFFFAOYSA-N
XLogP3.73
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-8-fluoro-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-8-fluoro-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate (CID 177188487) is ethyl 6-bromo-8-fluoro-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-8-fluoro-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-8-fluoro-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate is CCOC(=O)c1c(C(C)C)c2cc(Br)cc(F)c2[nH]c1=O.
What is the InChIKey of ethyl 6-bromo-8-fluoro-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate?
The InChIKey is XVVSDANDBYIMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO3/c1-4-21-15(20)12-11(7(2)3)9-5-8(16)6-10(17)13(9)18-14(12)19/h5-7H,4H2,1-3H3,(H,18,19).
What are the key properties of ethyl 6-bromo-8-fluoro-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate?
ethyl 6-bromo-8-fluoro-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate has a molecular weight of 356.19 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-8-fluoro-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate is sourced from PubChem (CID 177188487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).