4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal

C13H16N2O3 — CID 21073378

IUPAC4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal
SMILESCC(CCC=O)Oc1ccc2c(n1)NC(=O)CC2
InChIInChI=1S/C13H16N2O3/c1-9(3-2-8-16)18-12-7-5-10-4-6-11(17)14-13(10)15-12/h5,7-9H,2-4,6H2,1H3,(H,14,15,17)
InChIKeyTTXQNPYAFVABPJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.71
Rot. Bonds5

About 4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal

4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal (PubChem CID 21073378) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal.

Molecular Properties

Compound Name4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal
PubChem CID21073378
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal
SMILESCC(CCC=O)Oc1ccc2c(n1)NC(=O)CC2
InChIInChI=1S/C13H16N2O3/c1-9(3-2-8-16)18-12-7-5-10-4-6-11(17)14-13(10)15-12/h5,7-9H,2-4,6H2,1H3,(H,14,15,17)
InChIKeyTTXQNPYAFVABPJ-UHFFFAOYSA-N
XLogP1.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal 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 4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal?
The IUPAC name of 4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal (CID 21073378) is 4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal.
What is the SMILES notation for 4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal?
The canonical SMILES for 4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal is CC(CCC=O)Oc1ccc2c(n1)NC(=O)CC2.
What is the InChIKey of 4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal?
The InChIKey is TTXQNPYAFVABPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(3-2-8-16)18-12-7-5-10-4-6-11(17)14-13(10)15-12/h5,7-9H,2-4,6H2,1H3,(H,14,15,17).
What are the key properties of 4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal?
4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal has a molecular weight of 248.28 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]pentanal is sourced from PubChem (CID 21073378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).