2-(2-phenylethyl)-4H-isoquinoline-1,3-dione

C17H15NO2 — CID 713096

IUPAC2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1CCc1ccccc1
InChIInChI=1S/C17H15NO2/c19-16-12-14-8-4-5-9-15(14)17(20)18(16)11-10-13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeyIAHXZWGZTKAXQE-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.45
Rot. Bonds3

About 2-(2-phenylethyl)-4H-isoquinoline-1,3-dione

2-(2-phenylethyl)-4H-isoquinoline-1,3-dione (PubChem CID 713096) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(2-phenylethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
PubChem CID713096
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1CCc1ccccc1
InChIInChI=1S/C17H15NO2/c19-16-12-14-8-4-5-9-15(14)17(20)18(16)11-10-13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeyIAHXZWGZTKAXQE-UHFFFAOYSA-N
XLogP2.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-phenylethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(2-phenylethyl)-4H-isoquinoline-1,3-dione (CID 713096) is 2-(2-phenylethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-phenylethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-phenylethyl)-4H-isoquinoline-1,3-dione is O=C1Cc2ccccc2C(=O)N1CCc1ccccc1.
What is the InChIKey of 2-(2-phenylethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is IAHXZWGZTKAXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c19-16-12-14-8-4-5-9-15(14)17(20)18(16)11-10-13-6-2-1-3-7-13/h1-9H,10-12H2.
What are the key properties of 2-(2-phenylethyl)-4H-isoquinoline-1,3-dione?
2-(2-phenylethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 265.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 713096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).