4-[(8-methyl-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]butanal

C13H16N2O3 — CID 21073387

IUPAC4-[(8-methyl-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]butanal
SMILESCc1c(OCCCC=O)ncc2c1NC(=O)CC2
InChIInChI=1S/C13H16N2O3/c1-9-12-10(4-5-11(17)15-12)8-14-13(9)18-7-3-2-6-16/h6,8H,2-5,7H2,1H3,(H,15,17)
InChIKeyNUVMITBPRZEGKC-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.63
Rot. Bonds5

About 4-[(8-methyl-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]butanal

4-[(8-methyl-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]butanal (PubChem CID 21073387) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[(8-methyl-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]butanal.

Molecular Properties

Compound Name4-[(8-methyl-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]butanal
PubChem CID21073387
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-[(8-methyl-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]butanal
SMILESCc1c(OCCCC=O)ncc2c1NC(=O)CC2
InChIInChI=1S/C13H16N2O3/c1-9-12-10(4-5-11(17)15-12)8-14-13(9)18-7-3-2-6-16/h6,8H,2-5,7H2,1H3,(H,15,17)
InChIKeyNUVMITBPRZEGKC-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
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-[(8-methyl-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]butanal?
The IUPAC name of 4-[(8-methyl-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]butanal (CID 21073387) is 4-[(8-methyl-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]butanal.
What is the SMILES notation for 4-[(8-methyl-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]butanal?
The canonical SMILES for 4-[(8-methyl-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]butanal is Cc1c(OCCCC=O)ncc2c1NC(=O)CC2.
What is the InChIKey of 4-[(8-methyl-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]butanal?
The InChIKey is NUVMITBPRZEGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-12-10(4-5-11(17)15-12)8-14-13(9)18-7-3-2-6-16/h6,8H,2-5,7H2,1H3,(H,15,17).
What are the key properties of 4-[(8-methyl-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]butanal?
4-[(8-methyl-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]butanal has a molecular weight of 248.28 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-methyl-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]butanal is sourced from PubChem (CID 21073387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).