1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid

C14H13ClFNO3 — CID 143297468

IUPAC1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21
InChIInChI=1S/C14H13ClFNO3/c1-3-7(2)17-6-9(14(19)20)13(18)8-4-11(16)10(15)5-12(8)17/h4-7H,3H2,1-2H3,(H,19,20)
InChIKeySNAVXCGZKODXRA-UHFFFAOYSA-N
MW297.71 g/mol
LogP3.46
Rot. Bonds3

About 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 143297468) has the molecular formula C14H13ClFNO3 and a molecular weight of 297.71 g/mol. Its IUPAC name is 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID143297468
Molecular FormulaC14H13ClFNO3
Molecular Weight297.71 g/mol
Exact Mass297.06
IUPAC Name1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21
InChIInChI=1S/C14H13ClFNO3/c1-3-7(2)17-6-9(14(19)20)13(18)8-4-11(16)10(15)5-12(8)17/h4-7H,3H2,1-2H3,(H,19,20)
InChIKeySNAVXCGZKODXRA-UHFFFAOYSA-N
XLogP3.46
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057
1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 82252176
7-chloro-6-fluoro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 70388176
7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid
CID 139640784
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 5277064
6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 22840174
6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59444044
7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 70384209
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 118163153
6-fluoro-1-[(1R)-1-methoxypropyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 124926871
4-[3-carboxy-6-fluoro-1-(1-iodoethyl)-4-oxoquinolin-7-yl]-2,6-dimethylpyridine-3,5-dicarboxylic acid
CID 70470841
2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 46178094

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 143297468) is 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21.
What is the InChIKey of 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SNAVXCGZKODXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO3/c1-3-7(2)17-6-9(14(19)20)13(18)8-4-11(16)10(15)5-12(8)17/h4-7H,3H2,1-2H3,(H,19,20).
What are the key properties of 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 297.71 g/mol, XLogP of 3.46, 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-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143297468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).