4-bromo-3-cyclopentyl-2,3-dihydroisoindol-1-one

C13H14BrNO — CID 84738977

IUPAC4-bromo-3-cyclopentyl-2,3-dihydroisoindol-1-one
SMILESO=C1NC(C2CCCC2)c2c(Br)cccc21
InChIInChI=1S/C13H14BrNO/c14-10-7-3-6-9-11(10)12(15-13(9)16)8-4-1-2-5-8/h3,6-8,12H,1-2,4-5H2,(H,15,16)
InChIKeyYDNIMOYSMZFHBI-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.42
Rot. Bonds1

About 4-bromo-3-cyclopentyl-2,3-dihydroisoindol-1-one

4-bromo-3-cyclopentyl-2,3-dihydroisoindol-1-one (PubChem CID 84738977) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 4-bromo-3-cyclopentyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-bromo-3-cyclopentyl-2,3-dihydroisoindol-1-one
PubChem CID84738977
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name4-bromo-3-cyclopentyl-2,3-dihydroisoindol-1-one
SMILESO=C1NC(C2CCCC2)c2c(Br)cccc21
InChIInChI=1S/C13H14BrNO/c14-10-7-3-6-9-11(10)12(15-13(9)16)8-4-1-2-5-8/h3,6-8,12H,1-2,4-5H2,(H,15,16)
InChIKeyYDNIMOYSMZFHBI-UHFFFAOYSA-N
XLogP3.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-cyclopentyl-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-bromo-3-cyclopentyl-2,3-dihydroisoindol-1-one (CID 84738977) is 4-bromo-3-cyclopentyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-bromo-3-cyclopentyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-bromo-3-cyclopentyl-2,3-dihydroisoindol-1-one is O=C1NC(C2CCCC2)c2c(Br)cccc21.
What is the InChIKey of 4-bromo-3-cyclopentyl-2,3-dihydroisoindol-1-one?
The InChIKey is YDNIMOYSMZFHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c14-10-7-3-6-9-11(10)12(15-13(9)16)8-4-1-2-5-8/h3,6-8,12H,1-2,4-5H2,(H,15,16).
What are the key properties of 4-bromo-3-cyclopentyl-2,3-dihydroisoindol-1-one?
4-bromo-3-cyclopentyl-2,3-dihydroisoindol-1-one has a molecular weight of 280.16 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-cyclopentyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 84738977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).