benzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate

C17H16BrNO2 — CID 155293523

IUPACbenzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate
SMILESO=C(CN1Cc2cccc(Br)c2C1)OCc1ccccc1
InChIInChI=1S/C17H16BrNO2/c18-16-8-4-7-14-9-19(10-15(14)16)11-17(20)21-12-13-5-2-1-3-6-13/h1-8H,9-12H2
InChIKeyRBOUPEKTGKRREJ-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.51
Rot. Bonds4

About benzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate

benzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate (PubChem CID 155293523) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is benzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate
PubChem CID155293523
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Namebenzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate
SMILESO=C(CN1Cc2cccc(Br)c2C1)OCc1ccccc1
InChIInChI=1S/C17H16BrNO2/c18-16-8-4-7-14-9-19(10-15(14)16)11-17(20)21-12-13-5-2-1-3-6-13/h1-8H,9-12H2
InChIKeyRBOUPEKTGKRREJ-UHFFFAOYSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate?
The IUPAC name of benzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate (CID 155293523) is benzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate.
What is the SMILES notation for benzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate?
The canonical SMILES for benzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate is O=C(CN1Cc2cccc(Br)c2C1)OCc1ccccc1.
What is the InChIKey of benzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate?
The InChIKey is RBOUPEKTGKRREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-16-8-4-7-14-9-19(10-15(14)16)11-17(20)21-12-13-5-2-1-3-6-13/h1-8H,9-12H2.
What are the key properties of benzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate?
benzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate has a molecular weight of 346.22 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate is sourced from PubChem (CID 155293523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).