3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one

C17H15NO — CID 141288135

IUPAC3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one
SMILESC=CC1c2ccccc2C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C17H15NO/c1-3-16-14-6-4-5-7-15(14)17(19)18(16)13-10-8-12(2)9-11-13/h3-11,16H,1H2,2H3
InChIKeyKLNHGCDSKITHGT-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.88
Rot. Bonds2

About 3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one

3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one (PubChem CID 141288135) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one
PubChem CID141288135
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one
SMILESC=CC1c2ccccc2C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C17H15NO/c1-3-16-14-6-4-5-7-15(14)17(19)18(16)13-10-8-12(2)9-11-13/h3-11,16H,1H2,2H3
InChIKeyKLNHGCDSKITHGT-UHFFFAOYSA-N
XLogP3.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of 3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one (CID 141288135) is 3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one is C=CC1c2ccccc2C(=O)N1c1ccc(C)cc1.
What is the InChIKey of 3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one?
The InChIKey is KLNHGCDSKITHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO/c1-3-16-14-6-4-5-7-15(14)17(19)18(16)13-10-8-12(2)9-11-13/h3-11,16H,1H2,2H3.
What are the key properties of 3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one?
3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one has a molecular weight of 249.31 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 141288135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).