2-(2-phenylethyl)isoquinoline-1,3,4-trione

C17H13NO3 — CID 11652039

IUPAC2-(2-phenylethyl)isoquinoline-1,3,4-trione
SMILESO=C1C(=O)N(CCc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C17H13NO3/c19-15-13-8-4-5-9-14(13)16(20)18(17(15)21)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyQORWHUYLLGKESS-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.09
Rot. Bonds3

About 2-(2-phenylethyl)isoquinoline-1,3,4-trione

2-(2-phenylethyl)isoquinoline-1,3,4-trione (PubChem CID 11652039) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-(2-phenylethyl)isoquinoline-1,3,4-trione.

Molecular Properties

Compound Name2-(2-phenylethyl)isoquinoline-1,3,4-trione
PubChem CID11652039
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name2-(2-phenylethyl)isoquinoline-1,3,4-trione
SMILESO=C1C(=O)N(CCc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C17H13NO3/c19-15-13-8-4-5-9-14(13)16(20)18(17(15)21)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyQORWHUYLLGKESS-UHFFFAOYSA-N
XLogP2.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)isoquinoline-1,3,4-trione?
The IUPAC name of 2-(2-phenylethyl)isoquinoline-1,3,4-trione (CID 11652039) is 2-(2-phenylethyl)isoquinoline-1,3,4-trione.
What is the SMILES notation for 2-(2-phenylethyl)isoquinoline-1,3,4-trione?
The canonical SMILES for 2-(2-phenylethyl)isoquinoline-1,3,4-trione is O=C1C(=O)N(CCc2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 2-(2-phenylethyl)isoquinoline-1,3,4-trione?
The InChIKey is QORWHUYLLGKESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c19-15-13-8-4-5-9-14(13)16(20)18(17(15)21)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of 2-(2-phenylethyl)isoquinoline-1,3,4-trione?
2-(2-phenylethyl)isoquinoline-1,3,4-trione has a molecular weight of 279.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)isoquinoline-1,3,4-trione is sourced from PubChem (CID 11652039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).