1-hexyl-4-oxoquinoline-3-carboxylic acid

C16H19NO3 — CID 658505

IUPAC1-hexyl-4-oxoquinoline-3-carboxylic acid
SMILESCCCCCCn1cc(C(=O)O)c(=O)c2ccccc21
InChIInChI=1S/C16H19NO3/c1-2-3-4-7-10-17-11-13(16(19)20)15(18)12-8-5-6-9-14(12)17/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,19,20)
InChIKeyNZRGLIHYPOTAON-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.28
Rot. Bonds6

About 1-hexyl-4-oxoquinoline-3-carboxylic acid

1-hexyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 658505) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-hexyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-hexyl-4-oxoquinoline-3-carboxylic acid
PubChem CID658505
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-hexyl-4-oxoquinoline-3-carboxylic acid
SMILESCCCCCCn1cc(C(=O)O)c(=O)c2ccccc21
InChIInChI=1S/C16H19NO3/c1-2-3-4-7-10-17-11-13(16(19)20)15(18)12-8-5-6-9-14(12)17/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,19,20)
InChIKeyNZRGLIHYPOTAON-UHFFFAOYSA-N
XLogP3.28
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Flumequine
CID 3374
Norfloxacin
CID 4539
Enrofloxacin
CID 71188
Fleroxacin
CID 3357
Pefloxacin
CID 51081
Difloxacin
CID 56206
Difloxacin Hydrochloride
CID 56205
Ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 220876
4-Hydroxy-7-trifluoromethylquinoline-3-carboxylic acid
CID 68459
7-(4-Acetylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 156268
Ethyl 1-ethyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 854165
7-Chloro-6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
CID 57338

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-hexyl-4-oxoquinoline-3-carboxylic acid (CID 658505) is 1-hexyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-hexyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-hexyl-4-oxoquinoline-3-carboxylic acid is CCCCCCn1cc(C(=O)O)c(=O)c2ccccc21.
What is the InChIKey of 1-hexyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is NZRGLIHYPOTAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-3-4-7-10-17-11-13(16(19)20)15(18)12-8-5-6-9-14(12)17/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,19,20).
What are the key properties of 1-hexyl-4-oxoquinoline-3-carboxylic acid?
1-hexyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 658505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).