2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole

C13H17NO2 — CID 166602231

IUPAC2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole
SMILESc1ccc2c(c1)CN(CC1COCCO1)C2
InChIInChI=1S/C13H17NO2/c1-2-4-12-8-14(7-11(12)3-1)9-13-10-15-5-6-16-13/h1-4,13H,5-10H2
InChIKeyCHXUMSQYHODJFY-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.42
Rot. Bonds2

About 2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole

2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole (PubChem CID 166602231) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole
PubChem CID166602231
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole
SMILESc1ccc2c(c1)CN(CC1COCCO1)C2
InChIInChI=1S/C13H17NO2/c1-2-4-12-8-14(7-11(12)3-1)9-13-10-15-5-6-16-13/h1-4,13H,5-10H2
InChIKeyCHXUMSQYHODJFY-UHFFFAOYSA-N
XLogP1.42
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole?
The IUPAC name of 2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole (CID 166602231) is 2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole is c1ccc2c(c1)CN(CC1COCCO1)C2.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole?
The InChIKey is CHXUMSQYHODJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-4-12-8-14(7-11(12)3-1)9-13-10-15-5-6-16-13/h1-4,13H,5-10H2.
What are the key properties of 2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole?
2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole has a molecular weight of 219.28 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole is sourced from PubChem (CID 166602231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).