1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid

C14H14FNO3 — CID 82246537

IUPAC1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid
SMILESCCC(C)n1c(C(=O)O)cc(=O)c2cccc(F)c21
InChIInChI=1S/C14H14FNO3/c1-3-8(2)16-11(14(18)19)7-12(17)9-5-4-6-10(15)13(9)16/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyFTLYIIMAOGCDAW-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.81
Rot. Bonds3

About 1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid

1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid (PubChem CID 82246537) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is 1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid
PubChem CID82246537
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid
SMILESCCC(C)n1c(C(=O)O)cc(=O)c2cccc(F)c21
InChIInChI=1S/C14H14FNO3/c1-3-8(2)16-11(14(18)19)7-12(17)9-5-4-6-10(15)13(9)16/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyFTLYIIMAOGCDAW-UHFFFAOYSA-N
XLogP2.81
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid?
The IUPAC name of 1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid (CID 82246537) is 1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid is CCC(C)n1c(C(=O)O)cc(=O)c2cccc(F)c21.
What is the InChIKey of 1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid?
The InChIKey is FTLYIIMAOGCDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-3-8(2)16-11(14(18)19)7-12(17)9-5-4-6-10(15)13(9)16/h4-8H,3H2,1-2H3,(H,18,19).
What are the key properties of 1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid?
1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid is sourced from PubChem (CID 82246537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).