methyl 2-(1,3-dihydroisoindol-2-yl)acetate

C11H13NO2 — CID 954471

IUPACmethyl 2-(1,3-dihydroisoindol-2-yl)acetate
SMILESCOC(=O)CN1Cc2ccccc2C1
InChIInChI=1S/C11H13NO2/c1-14-11(13)8-12-6-9-4-2-3-5-10(9)7-12/h2-5H,6-8H2,1H3
InChIKeyGGHAXPASEHFKLK-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.18
Rot. Bonds2

About methyl 2-(1,3-dihydroisoindol-2-yl)acetate

methyl 2-(1,3-dihydroisoindol-2-yl)acetate (PubChem CID 954471) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl 2-(1,3-dihydroisoindol-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dihydroisoindol-2-yl)acetate
PubChem CID954471
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl 2-(1,3-dihydroisoindol-2-yl)acetate
SMILESCOC(=O)CN1Cc2ccccc2C1
InChIInChI=1S/C11H13NO2/c1-14-11(13)8-12-6-9-4-2-3-5-10(9)7-12/h2-5H,6-8H2,1H3
InChIKeyGGHAXPASEHFKLK-UHFFFAOYSA-N
XLogP1.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dihydroisoindol-2-yl)acetate?
The IUPAC name of methyl 2-(1,3-dihydroisoindol-2-yl)acetate (CID 954471) is methyl 2-(1,3-dihydroisoindol-2-yl)acetate.
What is the SMILES notation for methyl 2-(1,3-dihydroisoindol-2-yl)acetate?
The canonical SMILES for methyl 2-(1,3-dihydroisoindol-2-yl)acetate is COC(=O)CN1Cc2ccccc2C1.
What is the InChIKey of methyl 2-(1,3-dihydroisoindol-2-yl)acetate?
The InChIKey is GGHAXPASEHFKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-14-11(13)8-12-6-9-4-2-3-5-10(9)7-12/h2-5H,6-8H2,1H3.
What are the key properties of methyl 2-(1,3-dihydroisoindol-2-yl)acetate?
methyl 2-(1,3-dihydroisoindol-2-yl)acetate has a molecular weight of 191.23 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dihydroisoindol-2-yl)acetate is sourced from PubChem (CID 954471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).