6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid

C15H16ClNO3 — CID 23635151

IUPAC6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid
SMILESCCCCCn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21
InChIInChI=1S/C15H16ClNO3/c1-2-3-4-7-17-9-12(15(19)20)14(18)11-8-10(16)5-6-13(11)17/h5-6,8-9H,2-4,7H2,1H3,(H,19,20)
InChIKeyAKUBPNNTCJCLSS-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.54
Rot. Bonds5

About 6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid

6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid (PubChem CID 23635151) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid
PubChem CID23635151
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid
SMILESCCCCCn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21
InChIInChI=1S/C15H16ClNO3/c1-2-3-4-7-17-9-12(15(19)20)14(18)11-8-10(16)5-6-13(11)17/h5-6,8-9H,2-4,7H2,1H3,(H,19,20)
InChIKeyAKUBPNNTCJCLSS-UHFFFAOYSA-N
XLogP3.54
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.54
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

Fluoroquinolonic acid
CID 483180
7-Chloro-6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
CID 57338
3-Quinolinecarboxylic acid, 7-chloro-4-hydroxy-
CID 66579
7-Chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 483169
1-Cyclohexyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 2729105
8-Chloro-4-hydroxyquinoline-3-carboxylic acid
CID 270753
1-Methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
CID 720017
6-Chloro-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 2806356
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 24860405
6-chloro-1,4-dihydro-4-oxo-1-(beta-D-ribofuranosyl)quinoline-3-carboxylic acid
CID 485378
6-[(2,3-Dichlorophenyl)methyl]-1-isopropyl-4-oxo-quinoline-3-carboxylic acid
CID 5276975
1(4H)-Quinolinepropanoic acid, 3-carboxy-6-[(2,3-dichlorophenyl)methyl]-4-oxo-
CID 5276977

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid (CID 23635151) is 6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid is CCCCCn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid?
The InChIKey is AKUBPNNTCJCLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-2-3-4-7-17-9-12(15(19)20)14(18)11-8-10(16)5-6-13(11)17/h5-6,8-9H,2-4,7H2,1H3,(H,19,20).
What are the key properties of 6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid?
6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid is sourced from PubChem (CID 23635151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).