4-(2-phenylethynyl)isoindole-1,3-dione

C16H9NO2 — CID 18322647

IUPAC4-(2-phenylethynyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(C#Cc3ccccc3)cccc21
InChIInChI=1S/C16H9NO2/c18-15-13-8-4-7-12(14(13)16(19)17-15)10-9-11-5-2-1-3-6-11/h1-8H,(H,17,18,19)
InChIKeyGNCWATHPUVJSRZ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.97
Rot. Bonds

About 4-(2-phenylethynyl)isoindole-1,3-dione

4-(2-phenylethynyl)isoindole-1,3-dione (PubChem CID 18322647) has the molecular formula C16H9NO2 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-(2-phenylethynyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(2-phenylethynyl)isoindole-1,3-dione
PubChem CID18322647
Molecular FormulaC16H9NO2
Molecular Weight247.25 g/mol
Exact Mass247.06
IUPAC Name4-(2-phenylethynyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(C#Cc3ccccc3)cccc21
InChIInChI=1S/C16H9NO2/c18-15-13-8-4-7-12(14(13)16(19)17-15)10-9-11-5-2-1-3-6-11/h1-8H,(H,17,18,19)
InChIKeyGNCWATHPUVJSRZ-UHFFFAOYSA-N
XLogP1.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene
CID 139963297
1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene
CID 134956691
4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione
CID 21403125
6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 59746220
phenol;5-(2-phenylethynyl)isoindole-1,3-dione
CID 69299833
lithium isoindole-1,3-dione
CID 18764300
CID 158403573
CID 158403573
hydron;isoindole-1,3-dione
CID 174301362
isoindole-1,3-dione;phosphane
CID 89428738
hydrazine;4-hydroxyisoindole-1,3-dione
CID 172812376
potassium;hydride;isoindole-1,3-dione;4-methylsulfanylisoindole-1,3-dione
CID 174893539
4-nitroisoindole-1,3-dione
CID 11779

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethynyl)isoindole-1,3-dione?
The IUPAC name of 4-(2-phenylethynyl)isoindole-1,3-dione (CID 18322647) is 4-(2-phenylethynyl)isoindole-1,3-dione.
What is the SMILES notation for 4-(2-phenylethynyl)isoindole-1,3-dione?
The canonical SMILES for 4-(2-phenylethynyl)isoindole-1,3-dione is O=C1NC(=O)c2c(C#Cc3ccccc3)cccc21.
What is the InChIKey of 4-(2-phenylethynyl)isoindole-1,3-dione?
The InChIKey is GNCWATHPUVJSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO2/c18-15-13-8-4-7-12(14(13)16(19)17-15)10-9-11-5-2-1-3-6-11/h1-8H,(H,17,18,19).
What are the key properties of 4-(2-phenylethynyl)isoindole-1,3-dione?
4-(2-phenylethynyl)isoindole-1,3-dione has a molecular weight of 247.25 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethynyl)isoindole-1,3-dione is sourced from PubChem (CID 18322647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).