1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid

C15H16N2O3 — CID 102711347

IUPAC1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
SMILESN#CCCCCN1C(=O)CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H16N2O3/c16-8-2-1-3-9-17-13-6-4-12(15(19)20)10-11(13)5-7-14(17)18/h4,6,10H,1-3,5,7,9H2,(H,19,20)
InChIKeyQVJGACNNMRYXKZ-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.36
Rot. Bonds5

About 1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid

1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid (PubChem CID 102711347) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
PubChem CID102711347
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
SMILESN#CCCCCN1C(=O)CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H16N2O3/c16-8-2-1-3-9-17-13-6-4-12(15(19)20)10-11(13)5-7-14(17)18/h4,6,10H,1-3,5,7,9H2,(H,19,20)
InChIKeyQVJGACNNMRYXKZ-UHFFFAOYSA-N
XLogP2.36
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid?
The IUPAC name of 1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid (CID 102711347) is 1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid.
What is the SMILES notation for 1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid?
The canonical SMILES for 1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid is N#CCCCCN1C(=O)CCc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid?
The InChIKey is QVJGACNNMRYXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c16-8-2-1-3-9-17-13-6-4-12(15(19)20)10-11(13)5-7-14(17)18/h4,6,10H,1-3,5,7,9H2,(H,19,20).
What are the key properties of 1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid?
1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid is sourced from PubChem (CID 102711347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).