5-(2-phenylethynyl)-2,3-dihydroisoindol-1-one

C16H11NO — CID 53323728

IUPAC5-(2-phenylethynyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(C#Cc3ccccc3)ccc21
InChIInChI=1S/C16H11NO/c18-16-15-9-8-13(10-14(15)11-17-16)7-6-12-4-2-1-3-5-12/h1-5,8-10H,11H2,(H,17,18)
InChIKeyCMSWIWJBEZTKAF-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.33
Rot. Bonds

About 5-(2-phenylethynyl)-2,3-dihydroisoindol-1-one

5-(2-phenylethynyl)-2,3-dihydroisoindol-1-one (PubChem CID 53323728) has the molecular formula C16H11NO and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-(2-phenylethynyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-(2-phenylethynyl)-2,3-dihydroisoindol-1-one
PubChem CID53323728
Molecular FormulaC16H11NO
Molecular Weight233.27 g/mol
Exact Mass233.08
IUPAC Name5-(2-phenylethynyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(C#Cc3ccccc3)ccc21
InChIInChI=1S/C16H11NO/c18-16-15-9-8-13(10-14(15)11-17-16)7-6-12-4-2-1-3-5-12/h1-5,8-10H,11H2,(H,17,18)
InChIKeyCMSWIWJBEZTKAF-UHFFFAOYSA-N
XLogP2.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethynyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-(2-phenylethynyl)-2,3-dihydroisoindol-1-one (CID 53323728) is 5-(2-phenylethynyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-(2-phenylethynyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-(2-phenylethynyl)-2,3-dihydroisoindol-1-one is O=C1NCc2cc(C#Cc3ccccc3)ccc21.
What is the InChIKey of 5-(2-phenylethynyl)-2,3-dihydroisoindol-1-one?
The InChIKey is CMSWIWJBEZTKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO/c18-16-15-9-8-13(10-14(15)11-17-16)7-6-12-4-2-1-3-5-12/h1-5,8-10H,11H2,(H,17,18).
What are the key properties of 5-(2-phenylethynyl)-2,3-dihydroisoindol-1-one?
5-(2-phenylethynyl)-2,3-dihydroisoindol-1-one has a molecular weight of 233.27 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethynyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 53323728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).