3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal

C17H16N2O3 — CID 58424889

IUPAC3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal
SMILESCOCn1c(=O)c2cccnc2c2cc(CCC=O)ccc21
InChIInChI=1S/C17H16N2O3/c1-22-11-19-15-7-6-12(4-3-9-20)10-14(15)16-13(17(19)21)5-2-8-18-16/h2,5-10H,3-4,11H2,1H3
InChIKeyNXMXNXAGXSSQGG-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.29
Rot. Bonds5

About 3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal

3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal (PubChem CID 58424889) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal.

Molecular Properties

Compound Name3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal
PubChem CID58424889
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal
SMILESCOCn1c(=O)c2cccnc2c2cc(CCC=O)ccc21
InChIInChI=1S/C17H16N2O3/c1-22-11-19-15-7-6-12(4-3-9-20)10-14(15)16-13(17(19)21)5-2-8-18-16/h2,5-10H,3-4,11H2,1H3
InChIKeyNXMXNXAGXSSQGG-UHFFFAOYSA-N
XLogP2.29
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal?
The IUPAC name of 3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal (CID 58424889) is 3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal.
What is the SMILES notation for 3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal?
The canonical SMILES for 3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal is COCn1c(=O)c2cccnc2c2cc(CCC=O)ccc21.
What is the InChIKey of 3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal?
The InChIKey is NXMXNXAGXSSQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-22-11-19-15-7-6-12(4-3-9-20)10-14(15)16-13(17(19)21)5-2-8-18-16/h2,5-10H,3-4,11H2,1H3.
What are the key properties of 3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal?
3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal has a molecular weight of 296.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal is sourced from PubChem (CID 58424889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).