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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Related Compounds

(3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one
CID 28648875
(11R)-11-ethoxy-5-methyl-11H-benzo[c][1]benzazepin-6-one
CID 76956927
(3R)-3-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
CID 28685808
8-ethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 130030444
10-ethoxy-10H-anthracen-9-one
CID 163685880
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid
CID 10541182
2-ethyl-3-methylsulfonyl-3H-isoindol-1-one
CID 154314437
(3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one
CID 41121391
3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 10818793
(3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 139206283
2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579663

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).