(2-benzyl-3-oxo-1H-isoindol-1-yl) acetate

C17H15NO3 — CID 3796131

IUPAC(2-benzyl-3-oxo-1H-isoindol-1-yl) acetate
SMILESCC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H15NO3/c1-12(19)21-17-15-10-6-5-9-14(15)16(20)18(17)11-13-7-3-2-4-8-13/h2-10,17H,11H2,1H3
InChIKeyBKEWXAXOYWXZRP-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.90
Rot. Bonds3

About (2-benzyl-3-oxo-1H-isoindol-1-yl) acetate

(2-benzyl-3-oxo-1H-isoindol-1-yl) acetate (PubChem CID 3796131) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2-benzyl-3-oxo-1H-isoindol-1-yl) acetate.

Molecular Properties

Compound Name(2-benzyl-3-oxo-1H-isoindol-1-yl) acetate
PubChem CID3796131
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(2-benzyl-3-oxo-1H-isoindol-1-yl) acetate
SMILESCC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H15NO3/c1-12(19)21-17-15-10-6-5-9-14(15)16(20)18(17)11-13-7-3-2-4-8-13/h2-10,17H,11H2,1H3
InChIKeyBKEWXAXOYWXZRP-UHFFFAOYSA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-3-oxo-1H-isoindol-1-yl) acetate?
The IUPAC name of (2-benzyl-3-oxo-1H-isoindol-1-yl) acetate (CID 3796131) is (2-benzyl-3-oxo-1H-isoindol-1-yl) acetate.
What is the SMILES notation for (2-benzyl-3-oxo-1H-isoindol-1-yl) acetate?
The canonical SMILES for (2-benzyl-3-oxo-1H-isoindol-1-yl) acetate is CC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of (2-benzyl-3-oxo-1H-isoindol-1-yl) acetate?
The InChIKey is BKEWXAXOYWXZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12(19)21-17-15-10-6-5-9-14(15)16(20)18(17)11-13-7-3-2-4-8-13/h2-10,17H,11H2,1H3.
What are the key properties of (2-benzyl-3-oxo-1H-isoindol-1-yl) acetate?
(2-benzyl-3-oxo-1H-isoindol-1-yl) acetate has a molecular weight of 281.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-3-oxo-1H-isoindol-1-yl) acetate is sourced from PubChem (CID 3796131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).