2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione

C18H12N2O2 — CID 2851045

IUPAC2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1Cc1cccnc1
InChIInChI=1S/C18H12N2O2/c21-17-14-7-1-5-13-6-2-8-15(16(13)14)18(22)20(17)11-12-4-3-9-19-10-12/h1-10H,11H2
InChIKeyJFDGJKJWPSCYBK-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.03
Rot. Bonds2

About 2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione

2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 2851045) has the molecular formula C18H12N2O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione
PubChem CID2851045
Molecular FormulaC18H12N2O2
Molecular Weight288.31 g/mol
Exact Mass288.09
IUPAC Name2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1Cc1cccnc1
InChIInChI=1S/C18H12N2O2/c21-17-14-7-1-5-13-6-2-8-15(16(13)14)18(22)20(17)11-12-4-3-9-19-10-12/h1-10H,11H2
InChIKeyJFDGJKJWPSCYBK-UHFFFAOYSA-N
XLogP3.03
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione (CID 2851045) is 2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1Cc1cccnc1.
What is the InChIKey of 2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is JFDGJKJWPSCYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2/c21-17-14-7-1-5-13-6-2-8-15(16(13)14)18(22)20(17)11-12-4-3-9-19-10-12/h1-10H,11H2.
What are the key properties of 2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione?
2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 288.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2851045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).