[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate

C17H15NO3 — CID 5307942

IUPAC[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate
SMILESCC(=O)OC1c2ccccc2C(=O)N1c1ccccc1C
InChIInChI=1S/C17H15NO3/c1-11-7-3-6-10-15(11)18-16(20)13-8-4-5-9-14(13)17(18)21-12(2)19/h3-10,17H,1-2H3
InChIKeyCGERHBIUZWGJOT-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.22
Rot. Bonds2

About [2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate

[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate (PubChem CID 5307942) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is [2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate.

Molecular Properties

Compound Name[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate
PubChem CID5307942
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate
SMILESCC(=O)OC1c2ccccc2C(=O)N1c1ccccc1C
InChIInChI=1S/C17H15NO3/c1-11-7-3-6-10-15(11)18-16(20)13-8-4-5-9-14(13)17(18)21-12(2)19/h3-10,17H,1-2H3
InChIKeyCGERHBIUZWGJOT-UHFFFAOYSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate?
The IUPAC name of [2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate (CID 5307942) is [2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate.
What is the SMILES notation for [2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate?
The canonical SMILES for [2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate is CC(=O)OC1c2ccccc2C(=O)N1c1ccccc1C.
What is the InChIKey of [2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate?
The InChIKey is CGERHBIUZWGJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-7-3-6-10-15(11)18-16(20)13-8-4-5-9-14(13)17(18)21-12(2)19/h3-10,17H,1-2H3.
What are the key properties of [2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate?
[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate has a molecular weight of 281.31 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate is sourced from PubChem (CID 5307942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).