3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one

C12H15NO3 — CID 135011203

IUPAC3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one
SMILESCCOC1c2ccccc2C(=O)N1COC
InChIInChI=1S/C12H15NO3/c1-3-16-12-10-7-5-4-6-9(10)11(14)13(12)8-15-2/h4-7,12H,3,8H2,1-2H3
InChIKeyGCUPACCFYCNWKZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.78
Rot. Bonds4

About 3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one

3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one (PubChem CID 135011203) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one
PubChem CID135011203
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one
SMILESCCOC1c2ccccc2C(=O)N1COC
InChIInChI=1S/C12H15NO3/c1-3-16-12-10-7-5-4-6-9(10)11(14)13(12)8-15-2/h4-7,12H,3,8H2,1-2H3
InChIKeyGCUPACCFYCNWKZ-UHFFFAOYSA-N
XLogP1.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one?
The IUPAC name of 3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one (CID 135011203) is 3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one?
The canonical SMILES for 3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one is CCOC1c2ccccc2C(=O)N1COC.
What is the InChIKey of 3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one?
The InChIKey is GCUPACCFYCNWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-16-12-10-7-5-4-6-9(10)11(14)13(12)8-15-2/h4-7,12H,3,8H2,1-2H3.
What are the key properties of 3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one?
3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one has a molecular weight of 221.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one is sourced from PubChem (CID 135011203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).