3-ethoxy-1H-isoindole

C10H11NO — CID 583742

IUPAC3-ethoxy-1H-isoindole
SMILESCCOC1=NCc2ccccc21
InChIInChI=1S/C10H11NO/c1-2-12-10-9-6-4-3-5-8(9)7-11-10/h3-6H,2,7H2,1H3
InChIKeyRSSQOCHQZAYJLZ-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.98
Rot. Bonds1

About 3-ethoxy-1H-isoindole

3-ethoxy-1H-isoindole (PubChem CID 583742) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-ethoxy-1H-isoindole.

Molecular Properties

Compound Name3-ethoxy-1H-isoindole
PubChem CID583742
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3-ethoxy-1H-isoindole
SMILESCCOC1=NCc2ccccc21
InChIInChI=1S/C10H11NO/c1-2-12-10-9-6-4-3-5-8(9)7-11-10/h3-6H,2,7H2,1H3
InChIKeyRSSQOCHQZAYJLZ-UHFFFAOYSA-N
XLogP1.98
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1H-isoindole?
The IUPAC name of 3-ethoxy-1H-isoindole (CID 583742) is 3-ethoxy-1H-isoindole.
What is the SMILES notation for 3-ethoxy-1H-isoindole?
The canonical SMILES for 3-ethoxy-1H-isoindole is CCOC1=NCc2ccccc21.
What is the InChIKey of 3-ethoxy-1H-isoindole?
The InChIKey is RSSQOCHQZAYJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-2-12-10-9-6-4-3-5-8(9)7-11-10/h3-6H,2,7H2,1H3.
What are the key properties of 3-ethoxy-1H-isoindole?
3-ethoxy-1H-isoindole has a molecular weight of 161.20 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1H-isoindole is sourced from PubChem (CID 583742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).