2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione

C17H11NO2 — CID 90051753

IUPAC2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione
SMILESC#Cc1ccccc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11NO2/c1-2-12-7-3-4-8-13(12)11-18-16(19)14-9-5-6-10-15(14)17(18)20/h1,3-10H,11H2
InChIKeyDUUNRPRPIYSJPE-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.46
Rot. Bonds2

About 2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione

2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione (PubChem CID 90051753) has the molecular formula C17H11NO2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione
PubChem CID90051753
Molecular FormulaC17H11NO2
Molecular Weight261.28 g/mol
Exact Mass261.08
IUPAC Name2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione
SMILESC#Cc1ccccc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11NO2/c1-2-12-7-3-4-8-13(12)11-18-16(19)14-9-5-6-10-15(14)17(18)20/h1,3-10H,11H2
InChIKeyDUUNRPRPIYSJPE-UHFFFAOYSA-N
XLogP2.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.46
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'}

Analyze 2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 73292298
2-[(3-chloro-2-methylphenyl)methyl]isoindole-1,3-dione
CID 59323393
2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethylphenyl]methyl]isoindole-1,3-dione
CID 5094148
2-[[2-(anilinomethyl)phenyl]methyl]isoindole-1,3-dione
CID 139959211
2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2706843
2-bromo-4-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylbenzonitrile
CID 10641895
2-[(2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 2205069
2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione
CID 10692408
2-[(3-amino-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 107347604
2-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylbenzonitrile
CID 10641894
2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 126738131
2-[[8-(pyrrolidin-1-ylmethyl)naphthalen-1-yl]methyl]isoindole-1,3-dione
CID 139958917

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione (CID 90051753) is 2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione is C#Cc1ccccc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione?
The InChIKey is DUUNRPRPIYSJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2/c1-2-12-7-3-4-8-13(12)11-18-16(19)14-9-5-6-10-15(14)17(18)20/h1,3-10H,11H2.
What are the key properties of 2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione?
2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione has a molecular weight of 261.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 90051753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).