2-(3-phenylprop-2-ynyl)isoindole-1,3-dione

C17H11NO2 — CID 808056

IUPAC2-(3-phenylprop-2-ynyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC#Cc1ccccc1
InChIInChI=1S/C17H11NO2/c19-16-14-10-4-5-11-15(14)17(20)18(16)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,12H2
InChIKeyQRHYSSAEQODXJW-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.33
Rot. Bonds1

About 2-(3-phenylprop-2-ynyl)isoindole-1,3-dione

2-(3-phenylprop-2-ynyl)isoindole-1,3-dione (PubChem CID 808056) has the molecular formula C17H11NO2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(3-phenylprop-2-ynyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-phenylprop-2-ynyl)isoindole-1,3-dione
PubChem CID808056
Molecular FormulaC17H11NO2
Molecular Weight261.28 g/mol
Exact Mass261.08
IUPAC Name2-(3-phenylprop-2-ynyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC#Cc1ccccc1
InChIInChI=1S/C17H11NO2/c19-16-14-10-4-5-11-15(14)17(20)18(16)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,12H2
InChIKeyQRHYSSAEQODXJW-UHFFFAOYSA-N
XLogP2.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylprop-2-ynyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-phenylprop-2-ynyl)isoindole-1,3-dione (CID 808056) is 2-(3-phenylprop-2-ynyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-phenylprop-2-ynyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-phenylprop-2-ynyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC#Cc1ccccc1.
What is the InChIKey of 2-(3-phenylprop-2-ynyl)isoindole-1,3-dione?
The InChIKey is QRHYSSAEQODXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2/c19-16-14-10-4-5-11-15(14)17(20)18(16)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,12H2.
What are the key properties of 2-(3-phenylprop-2-ynyl)isoindole-1,3-dione?
2-(3-phenylprop-2-ynyl)isoindole-1,3-dione has a molecular weight of 261.28 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylprop-2-ynyl)isoindole-1,3-dione is sourced from PubChem (CID 808056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).