7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid

C14H13BrFNO3 — CID 145086346

IUPAC7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(Br)cc21
InChIInChI=1S/C14H13BrFNO3/c1-7(2)5-17-6-9(14(19)20)13(18)8-3-11(16)10(15)4-12(8)17/h3-4,6-7H,5H2,1-2H3,(H,19,20)
InChIKeySQRBAGIMYWVWSV-UHFFFAOYSA-N
MW342.16 g/mol
LogP3.26
Rot. Bonds3

About 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid

7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 145086346) has the molecular formula C14H13BrFNO3 and a molecular weight of 342.16 g/mol. Its IUPAC name is 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID145086346
Molecular FormulaC14H13BrFNO3
Molecular Weight342.16 g/mol
Exact Mass341.01
IUPAC Name7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(Br)cc21
InChIInChI=1S/C14H13BrFNO3/c1-7(2)5-17-6-9(14(19)20)13(18)8-3-11(16)10(15)4-12(8)17/h3-4,6-7H,5H2,1-2H3,(H,19,20)
InChIKeySQRBAGIMYWVWSV-UHFFFAOYSA-N
XLogP3.26
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 158841276
7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 121357089
6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 121351892
2-[6-bromo-5-fluoro-1-(2-methylpropyl)indol-3-yl]ethanamine
CID 166910623
7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid
CID 23505912
1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68795840
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
6,7-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 10776368
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid
CID 144912500
6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid
CID 139765993
3-acetyl-7-[benzyl(methyl)amino]-6-fluoro-1-(2-methylpropyl)quinolin-4-one
CID 158605748

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid (CID 145086346) is 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid is CC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(Br)cc21.
What is the InChIKey of 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SQRBAGIMYWVWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3/c1-7(2)5-17-6-9(14(19)20)13(18)8-3-11(16)10(15)4-12(8)17/h3-4,6-7H,5H2,1-2H3,(H,19,20).
What are the key properties of 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid?
7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 342.16 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 145086346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).