5-[2-(2-fluorophenyl)ethynyl]isoindole-1,3-dione

C16H8FNO2 — CID 51346801

IUPAC5-[2-(2-fluorophenyl)ethynyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(C#Cc3ccccc3F)ccc21
InChIInChI=1S/C16H8FNO2/c17-14-4-2-1-3-11(14)7-5-10-6-8-12-13(9-10)16(20)18-15(12)19/h1-4,6,8-9H,(H,18,19,20)
InChIKeyRVOVBYRQUIAZIU-UHFFFAOYSA-N
MW265.24 g/mol
LogP2.11
Rot. Bonds

About 5-[2-(2-fluorophenyl)ethynyl]isoindole-1,3-dione

5-[2-(2-fluorophenyl)ethynyl]isoindole-1,3-dione (PubChem CID 51346801) has the molecular formula C16H8FNO2 and a molecular weight of 265.24 g/mol. Its IUPAC name is 5-[2-(2-fluorophenyl)ethynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-(2-fluorophenyl)ethynyl]isoindole-1,3-dione
PubChem CID51346801
Molecular FormulaC16H8FNO2
Molecular Weight265.24 g/mol
Exact Mass265.05
IUPAC Name5-[2-(2-fluorophenyl)ethynyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(C#Cc3ccccc3F)ccc21
InChIInChI=1S/C16H8FNO2/c17-14-4-2-1-3-11(14)7-5-10-6-8-12-13(9-10)16(20)18-15(12)19/h1-4,6,8-9H,(H,18,19,20)
InChIKeyRVOVBYRQUIAZIU-UHFFFAOYSA-N
XLogP2.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.11
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

Phthalimide
CID 6809
N-(Phenylseleno)phthalimide
CID 590397
2,3-Naphthalenedicarboximide
CID 335194
2-Benzoyl-1H-isoindole-1,3(2H)-dione
CID 97623
4-methyl-2,3-dihydro-1H-isoindole-1,3-dione
CID 228085
2-[(2-Fluorophenyl)methyl]isoindole-1,3-dione
CID 7688293
13-Fluoro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 25190931
14-Fluoro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 25190932
N-(4-methylbenzyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 16193483
5-(Phenylethynyl)isoindoline-1,3-dione
CID 51346800
5-(Phenylethynyl)isoindolin-1-one
CID 53323728
5-((3-Fluorophenyl)ethynyl)isoindolin-1-one
CID 53325186

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-fluorophenyl)ethynyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-(2-fluorophenyl)ethynyl]isoindole-1,3-dione (CID 51346801) is 5-[2-(2-fluorophenyl)ethynyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-(2-fluorophenyl)ethynyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-(2-fluorophenyl)ethynyl]isoindole-1,3-dione is O=C1NC(=O)c2cc(C#Cc3ccccc3F)ccc21.
What is the InChIKey of 5-[2-(2-fluorophenyl)ethynyl]isoindole-1,3-dione?
The InChIKey is RVOVBYRQUIAZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8FNO2/c17-14-4-2-1-3-11(14)7-5-10-6-8-12-13(9-10)16(20)18-15(12)19/h1-4,6,8-9H,(H,18,19,20).
What are the key properties of 5-[2-(2-fluorophenyl)ethynyl]isoindole-1,3-dione?
5-[2-(2-fluorophenyl)ethynyl]isoindole-1,3-dione has a molecular weight of 265.24 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-fluorophenyl)ethynyl]isoindole-1,3-dione is sourced from PubChem (CID 51346801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).