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

C15H21NO2 — CID 113246431

IUPACmethyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
SMILESCCCCC(C(=O)OC)N1Cc2ccccc2C1
InChIInChI=1S/C15H21NO2/c1-3-4-9-14(15(17)18-2)16-10-12-7-5-6-8-13(12)11-16/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyQJHNEXUOXXJDNL-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.73
Rot. Bonds5

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

methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate (PubChem CID 113246431) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
PubChem CID113246431
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
SMILESCCCCC(C(=O)OC)N1Cc2ccccc2C1
InChIInChI=1S/C15H21NO2/c1-3-4-9-14(15(17)18-2)16-10-12-7-5-6-8-13(12)11-16/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyQJHNEXUOXXJDNL-UHFFFAOYSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.73
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)hexanoate?
The IUPAC name of methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate (CID 113246431) is methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate.
What is the SMILES notation for methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate?
The canonical SMILES for methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate is CCCCC(C(=O)OC)N1Cc2ccccc2C1.
What is the InChIKey of methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate?
The InChIKey is QJHNEXUOXXJDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-4-9-14(15(17)18-2)16-10-12-7-5-6-8-13(12)11-16/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate?
methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate has a molecular weight of 247.34 g/mol, XLogP of 2.73, 5 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)hexanoate is sourced from PubChem (CID 113246431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).