4-[(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)oxy]butanal

C13H14N2O3 — CID 21073358

IUPAC4-[(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)oxy]butanal
SMILESCc1cc(=O)[nH]c2nc(OCCCC=O)ccc12
InChIInChI=1S/C13H14N2O3/c1-9-8-11(17)14-13-10(9)4-5-12(15-13)18-7-3-2-6-16/h4-6,8H,2-3,7H2,1H3,(H,14,15,17)
InChIKeyZYCXAWQYTVRUKI-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.59
Rot. Bonds5

About 4-[(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)oxy]butanal

4-[(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)oxy]butanal (PubChem CID 21073358) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)oxy]butanal.

Molecular Properties

Compound Name4-[(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)oxy]butanal
PubChem CID21073358
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-[(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)oxy]butanal
SMILESCc1cc(=O)[nH]c2nc(OCCCC=O)ccc12
InChIInChI=1S/C13H14N2O3/c1-9-8-11(17)14-13-10(9)4-5-12(15-13)18-7-3-2-6-16/h4-6,8H,2-3,7H2,1H3,(H,14,15,17)
InChIKeyZYCXAWQYTVRUKI-UHFFFAOYSA-N
XLogP1.59
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)oxy]butanal?
The IUPAC name of 4-[(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)oxy]butanal (CID 21073358) is 4-[(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)oxy]butanal.
What is the SMILES notation for 4-[(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)oxy]butanal?
The canonical SMILES for 4-[(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)oxy]butanal is Cc1cc(=O)[nH]c2nc(OCCCC=O)ccc12.
What is the InChIKey of 4-[(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)oxy]butanal?
The InChIKey is ZYCXAWQYTVRUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-8-11(17)14-13-10(9)4-5-12(15-13)18-7-3-2-6-16/h4-6,8H,2-3,7H2,1H3,(H,14,15,17).
What are the key properties of 4-[(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)oxy]butanal?
4-[(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)oxy]butanal has a molecular weight of 246.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-7-oxo-8H-1,8-naphthyridin-2-yl)oxy]butanal is sourced from PubChem (CID 21073358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).