1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid

C16H21NO3 — CID 102711273

IUPAC1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
SMILESCCCCCCN1C(=O)CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H21NO3/c1-2-3-4-5-10-17-14-8-6-13(16(19)20)11-12(14)7-9-15(17)18/h6,8,11H,2-5,7,9-10H2,1H3,(H,19,20)
InChIKeyJSKSRPQXUKTAPN-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.24
Rot. Bonds6

About 1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid

1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid (PubChem CID 102711273) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
PubChem CID102711273
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
SMILESCCCCCCN1C(=O)CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H21NO3/c1-2-3-4-5-10-17-14-8-6-13(16(19)20)11-12(14)7-9-15(17)18/h6,8,11H,2-5,7,9-10H2,1H3,(H,19,20)
InChIKeyJSKSRPQXUKTAPN-UHFFFAOYSA-N
XLogP3.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid?
The IUPAC name of 1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid (CID 102711273) is 1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid.
What is the SMILES notation for 1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid?
The canonical SMILES for 1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid is CCCCCCN1C(=O)CCc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid?
The InChIKey is JSKSRPQXUKTAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-3-4-5-10-17-14-8-6-13(16(19)20)11-12(14)7-9-15(17)18/h6,8,11H,2-5,7,9-10H2,1H3,(H,19,20).
What are the key properties of 1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid?
1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid is sourced from PubChem (CID 102711273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).