3-benzylideneisoindol-1-one

C15H11NO — CID 2839757

IUPAC3-benzylideneisoindol-1-one
SMILESO=C1NC(=Cc2ccccc2)c2ccccc21
InChIInChI=1S/C15H11NO/c17-15-13-9-5-4-8-12(13)14(16-15)10-11-6-2-1-3-7-11/h1-10H,(H,16,17)
InChIKeyICCBGFWJTALFFU-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.93
Rot. Bonds1

About 3-benzylideneisoindol-1-one

3-benzylideneisoindol-1-one (PubChem CID 2839757) has the molecular formula C15H11NO and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-benzylideneisoindol-1-one.

Molecular Properties

Compound Name3-benzylideneisoindol-1-one
PubChem CID2839757
Molecular FormulaC15H11NO
Molecular Weight221.26 g/mol
Exact Mass221.08
IUPAC Name3-benzylideneisoindol-1-one
SMILESO=C1NC(=Cc2ccccc2)c2ccccc21
InChIInChI=1S/C15H11NO/c17-15-13-9-5-4-8-12(13)14(16-15)10-11-6-2-1-3-7-11/h1-10H,(H,16,17)
InChIKeyICCBGFWJTALFFU-UHFFFAOYSA-N
XLogP2.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzylideneisoindol-1-one?
The IUPAC name of 3-benzylideneisoindol-1-one (CID 2839757) is 3-benzylideneisoindol-1-one.
What is the SMILES notation for 3-benzylideneisoindol-1-one?
The canonical SMILES for 3-benzylideneisoindol-1-one is O=C1NC(=Cc2ccccc2)c2ccccc21.
What is the InChIKey of 3-benzylideneisoindol-1-one?
The InChIKey is ICCBGFWJTALFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO/c17-15-13-9-5-4-8-12(13)14(16-15)10-11-6-2-1-3-7-11/h1-10H,(H,16,17).
What are the key properties of 3-benzylideneisoindol-1-one?
3-benzylideneisoindol-1-one has a molecular weight of 221.26 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylideneisoindol-1-one is sourced from PubChem (CID 2839757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).