2-benzylisoquinoline-1,3,4-trione

C16H11NO3 — CID 11357566

IUPAC2-benzylisoquinoline-1,3,4-trione
SMILESO=C1C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C16H11NO3/c18-14-12-8-4-5-9-13(12)15(19)17(16(14)20)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyMCRWFXGWJMDFON-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.05
Rot. Bonds2

About 2-benzylisoquinoline-1,3,4-trione

2-benzylisoquinoline-1,3,4-trione (PubChem CID 11357566) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-benzylisoquinoline-1,3,4-trione.

Molecular Properties

Compound Name2-benzylisoquinoline-1,3,4-trione
PubChem CID11357566
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name2-benzylisoquinoline-1,3,4-trione
SMILESO=C1C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C16H11NO3/c18-14-12-8-4-5-9-13(12)15(19)17(16(14)20)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyMCRWFXGWJMDFON-UHFFFAOYSA-N
XLogP2.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.05
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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Related Compounds

Alrestatin
CID 2120
Diftalone
CID 30717
Isoquinoline-1,3,4-trione
CID 10640
Pyrrolidine, 1-(o-benzoylbenzoyl)-
CID 208220
alpha-Phthalimidopropiophenone
CID 519663
2-methylisoquinoline-1,3,4(2H)-trione
CID 1714901
2-Benzyl-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 267579
2-[2-(4-fluorophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815202
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
Morpholine, 4-(o-benzoylbenzoyl)
CID 208217
2-(1,3-Dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid
CID 576490
1,3,4(2H)-Isoquinolinetrione, 2-(2-propenyl)-
CID 11629882

Frequently Asked Questions

What is the IUPAC name of 2-benzylisoquinoline-1,3,4-trione?
The IUPAC name of 2-benzylisoquinoline-1,3,4-trione (CID 11357566) is 2-benzylisoquinoline-1,3,4-trione.
What is the SMILES notation for 2-benzylisoquinoline-1,3,4-trione?
The canonical SMILES for 2-benzylisoquinoline-1,3,4-trione is O=C1C(=O)N(Cc2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 2-benzylisoquinoline-1,3,4-trione?
The InChIKey is MCRWFXGWJMDFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c18-14-12-8-4-5-9-13(12)15(19)17(16(14)20)10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 2-benzylisoquinoline-1,3,4-trione?
2-benzylisoquinoline-1,3,4-trione has a molecular weight of 265.27 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylisoquinoline-1,3,4-trione is sourced from PubChem (CID 11357566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).