5-(ethoxymethyl)-7-iodo-2,3-dihydroisoindol-1-one

C11H12INO2 — CID 68808810

IUPAC5-(ethoxymethyl)-7-iodo-2,3-dihydroisoindol-1-one
SMILESCCOCc1cc(I)c2c(c1)CNC2=O
InChIInChI=1S/C11H12INO2/c1-2-15-6-7-3-8-5-13-11(14)10(8)9(12)4-7/h3-4H,2,5-6H2,1H3,(H,13,14)
InChIKeyWDVJFUCUXLSDTD-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.07
Rot. Bonds3

About 5-(ethoxymethyl)-7-iodo-2,3-dihydroisoindol-1-one

5-(ethoxymethyl)-7-iodo-2,3-dihydroisoindol-1-one (PubChem CID 68808810) has the molecular formula C11H12INO2 and a molecular weight of 317.13 g/mol. Its IUPAC name is 5-(ethoxymethyl)-7-iodo-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-(ethoxymethyl)-7-iodo-2,3-dihydroisoindol-1-one
PubChem CID68808810
Molecular FormulaC11H12INO2
Molecular Weight317.13 g/mol
Exact Mass316.99
IUPAC Name5-(ethoxymethyl)-7-iodo-2,3-dihydroisoindol-1-one
SMILESCCOCc1cc(I)c2c(c1)CNC2=O
InChIInChI=1S/C11H12INO2/c1-2-15-6-7-3-8-5-13-11(14)10(8)9(12)4-7/h3-4H,2,5-6H2,1H3,(H,13,14)
InChIKeyWDVJFUCUXLSDTD-UHFFFAOYSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-oxoisoindoline-4-carboxylate
CID 44579993
methyl 2,3-dihydro-1H-isoindole-5-carboxylate hydrochloride
CID 19828495
methyl 2,3-dihydro-1H-isoindole-4-carboxylate hydrochloride
CID 19828511
methyl 3-oxo-2,3-dihydro-1H-isoindole-5-carboxylate
CID 53407796
methyl 1-oxo-2,3-dihydro-1H-isoindole-5-carboxylate
CID 69114316
5-Isoindolinecarboxylic acid, 1,3-dioxo-, octyl ester
CID 606027
3-Ethoxy-1-isoindolinone
CID 378324
methyl 2-(2-aminoethyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxylate hydrochloride
CID 166000859
propyl 1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate
CID 5149439
4,5-Bis(ethoxycarbonyl) phthalimide
CID 67329766
N-[2-(tert-butylamino)-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49158008
N-[[(1R)-2,2-difluorocyclopentyl]methyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 164631263

Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethyl)-7-iodo-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-(ethoxymethyl)-7-iodo-2,3-dihydroisoindol-1-one (CID 68808810) is 5-(ethoxymethyl)-7-iodo-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-(ethoxymethyl)-7-iodo-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-(ethoxymethyl)-7-iodo-2,3-dihydroisoindol-1-one is CCOCc1cc(I)c2c(c1)CNC2=O.
What is the InChIKey of 5-(ethoxymethyl)-7-iodo-2,3-dihydroisoindol-1-one?
The InChIKey is WDVJFUCUXLSDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO2/c1-2-15-6-7-3-8-5-13-11(14)10(8)9(12)4-7/h3-4H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 5-(ethoxymethyl)-7-iodo-2,3-dihydroisoindol-1-one?
5-(ethoxymethyl)-7-iodo-2,3-dihydroisoindol-1-one has a molecular weight of 317.13 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)-7-iodo-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 68808810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).