2-benzylisoindole-4,7-dione

C15H11NO2 — CID 13355054

IUPAC2-benzylisoindole-4,7-dione
SMILESO=C1C=CC(=O)c2cn(Cc3ccccc3)cc21
InChIInChI=1S/C15H11NO2/c17-14-6-7-15(18)13-10-16(9-12(13)14)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2
InChIKeyIRWAHESJCYGKPV-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.47
Rot. Bonds2

About 2-benzylisoindole-4,7-dione

2-benzylisoindole-4,7-dione (PubChem CID 13355054) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-benzylisoindole-4,7-dione.

Molecular Properties

Compound Name2-benzylisoindole-4,7-dione
PubChem CID13355054
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name2-benzylisoindole-4,7-dione
SMILESO=C1C=CC(=O)c2cn(Cc3ccccc3)cc21
InChIInChI=1S/C15H11NO2/c17-14-6-7-15(18)13-10-16(9-12(13)14)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2
InChIKeyIRWAHESJCYGKPV-UHFFFAOYSA-N
XLogP2.47
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylisoindole-4,7-dione?
The IUPAC name of 2-benzylisoindole-4,7-dione (CID 13355054) is 2-benzylisoindole-4,7-dione.
What is the SMILES notation for 2-benzylisoindole-4,7-dione?
The canonical SMILES for 2-benzylisoindole-4,7-dione is O=C1C=CC(=O)c2cn(Cc3ccccc3)cc21.
What is the InChIKey of 2-benzylisoindole-4,7-dione?
The InChIKey is IRWAHESJCYGKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c17-14-6-7-15(18)13-10-16(9-12(13)14)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2.
What are the key properties of 2-benzylisoindole-4,7-dione?
2-benzylisoindole-4,7-dione has a molecular weight of 237.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylisoindole-4,7-dione is sourced from PubChem (CID 13355054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).