5-bromo-2,3-dihydroisoindol-1-one

C8H6BrNO — CID 22607119

IUPAC5-bromo-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(Br)ccc21
InChIInChI=1S/C8H6BrNO/c9-6-1-2-7-5(3-6)4-10-8(7)11/h1-3H,4H2,(H,10,11)
InChIKeyWJNKJYJCWXMBNV-UHFFFAOYSA-N
MW212.05 g/mol
LogP1.69
Rot. Bonds

About 5-bromo-2,3-dihydroisoindol-1-one

5-bromo-2,3-dihydroisoindol-1-one (PubChem CID 22607119) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 5-bromo-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-bromo-2,3-dihydroisoindol-1-one
PubChem CID22607119
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name5-bromo-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(Br)ccc21
InChIInChI=1S/C8H6BrNO/c9-6-1-2-7-5(3-6)4-10-8(7)11/h1-3H,4H2,(H,10,11)
InChIKeyWJNKJYJCWXMBNV-UHFFFAOYSA-N
XLogP1.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-bromo-2,3-dihydroisoindol-1-one (CID 22607119) is 5-bromo-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-bromo-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-bromo-2,3-dihydroisoindol-1-one is O=C1NCc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2,3-dihydroisoindol-1-one?
The InChIKey is WJNKJYJCWXMBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c9-6-1-2-7-5(3-6)4-10-8(7)11/h1-3H,4H2,(H,10,11).
What are the key properties of 5-bromo-2,3-dihydroisoindol-1-one?
5-bromo-2,3-dihydroisoindol-1-one has a molecular weight of 212.05 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 22607119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).