6-bromo-5-fluoro-8-methyl-2-propoxyquinoline-3-carboxylic acid

C14H13BrFNO3 — CID 165450683

IUPAC6-bromo-5-fluoro-8-methyl-2-propoxyquinoline-3-carboxylic acid
SMILESCCCOc1nc2c(C)cc(Br)c(F)c2cc1C(=O)O
InChIInChI=1S/C14H13BrFNO3/c1-3-4-20-13-9(14(18)19)6-8-11(16)10(15)5-7(2)12(8)17-13/h5-6H,3-4H2,1-2H3,(H,18,19)
InChIKeyXVWOBNDFOBOPBL-UHFFFAOYSA-N
MW342.16 g/mol
LogP3.93
Rot. Bonds4

About 6-bromo-5-fluoro-8-methyl-2-propoxyquinoline-3-carboxylic acid

6-bromo-5-fluoro-8-methyl-2-propoxyquinoline-3-carboxylic acid (PubChem CID 165450683) has the molecular formula C14H13BrFNO3 and a molecular weight of 342.16 g/mol. Its IUPAC name is 6-bromo-5-fluoro-8-methyl-2-propoxyquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-5-fluoro-8-methyl-2-propoxyquinoline-3-carboxylic acid
PubChem CID165450683
Molecular FormulaC14H13BrFNO3
Molecular Weight342.16 g/mol
Exact Mass341.01
IUPAC Name6-bromo-5-fluoro-8-methyl-2-propoxyquinoline-3-carboxylic acid
SMILESCCCOc1nc2c(C)cc(Br)c(F)c2cc1C(=O)O
InChIInChI=1S/C14H13BrFNO3/c1-3-4-20-13-9(14(18)19)6-8-11(16)10(15)5-7(2)12(8)17-13/h5-6H,3-4H2,1-2H3,(H,18,19)
InChIKeyXVWOBNDFOBOPBL-UHFFFAOYSA-N
XLogP3.93
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-8-methyl-2-propoxyquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-5-fluoro-8-methyl-2-propoxyquinoline-3-carboxylic acid (CID 165450683) is 6-bromo-5-fluoro-8-methyl-2-propoxyquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-5-fluoro-8-methyl-2-propoxyquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-5-fluoro-8-methyl-2-propoxyquinoline-3-carboxylic acid is CCCOc1nc2c(C)cc(Br)c(F)c2cc1C(=O)O.
What is the InChIKey of 6-bromo-5-fluoro-8-methyl-2-propoxyquinoline-3-carboxylic acid?
The InChIKey is XVWOBNDFOBOPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3/c1-3-4-20-13-9(14(18)19)6-8-11(16)10(15)5-7(2)12(8)17-13/h5-6H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 6-bromo-5-fluoro-8-methyl-2-propoxyquinoline-3-carboxylic acid?
6-bromo-5-fluoro-8-methyl-2-propoxyquinoline-3-carboxylic acid has a molecular weight of 342.16 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-8-methyl-2-propoxyquinoline-3-carboxylic acid is sourced from PubChem (CID 165450683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).