ethyl 2-(3H-isoindol-1-yl)acetate

C12H13NO2 — CID 159310117

IUPACethyl 2-(3H-isoindol-1-yl)acetate
SMILESCCOC(=O)CC1=NCc2ccccc21
InChIInChI=1S/C12H13NO2/c1-2-15-12(14)7-11-10-6-4-3-5-9(10)8-13-11/h3-6H,2,7-8H2,1H3
InChIKeyQIUABYAADDWUOI-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.94
Rot. Bonds3

About ethyl 2-(3H-isoindol-1-yl)acetate

ethyl 2-(3H-isoindol-1-yl)acetate (PubChem CID 159310117) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is ethyl 2-(3H-isoindol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3H-isoindol-1-yl)acetate
PubChem CID159310117
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Nameethyl 2-(3H-isoindol-1-yl)acetate
SMILESCCOC(=O)CC1=NCc2ccccc21
InChIInChI=1S/C12H13NO2/c1-2-15-12(14)7-11-10-6-4-3-5-9(10)8-13-11/h3-6H,2,7-8H2,1H3
InChIKeyQIUABYAADDWUOI-UHFFFAOYSA-N
XLogP1.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3H-isoindol-1-yl)acetate?
The IUPAC name of ethyl 2-(3H-isoindol-1-yl)acetate (CID 159310117) is ethyl 2-(3H-isoindol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3H-isoindol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3H-isoindol-1-yl)acetate is CCOC(=O)CC1=NCc2ccccc21.
What is the InChIKey of ethyl 2-(3H-isoindol-1-yl)acetate?
The InChIKey is QIUABYAADDWUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-15-12(14)7-11-10-6-4-3-5-9(10)8-13-11/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-(3H-isoindol-1-yl)acetate?
ethyl 2-(3H-isoindol-1-yl)acetate has a molecular weight of 203.24 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3H-isoindol-1-yl)acetate is sourced from PubChem (CID 159310117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).