4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one

C12H14BrNO — CID 84738588

IUPAC4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one
SMILESCC(C)CC1NC(=O)c2cccc(Br)c21
InChIInChI=1S/C12H14BrNO/c1-7(2)6-10-11-8(12(15)14-10)4-3-5-9(11)13/h3-5,7,10H,6H2,1-2H3,(H,14,15)
InChIKeyZXEVDYKWJFKMHZ-UHFFFAOYSA-N
MW268.15 g/mol
LogP3.28
Rot. Bonds2

About 4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one

4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one (PubChem CID 84738588) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one
PubChem CID84738588
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one
SMILESCC(C)CC1NC(=O)c2cccc(Br)c21
InChIInChI=1S/C12H14BrNO/c1-7(2)6-10-11-8(12(15)14-10)4-3-5-9(11)13/h3-5,7,10H,6H2,1-2H3,(H,14,15)
InChIKeyZXEVDYKWJFKMHZ-UHFFFAOYSA-N
XLogP3.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one (CID 84738588) is 4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one is CC(C)CC1NC(=O)c2cccc(Br)c21.
What is the InChIKey of 4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one?
The InChIKey is ZXEVDYKWJFKMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-7(2)6-10-11-8(12(15)14-10)4-3-5-9(11)13/h3-5,7,10H,6H2,1-2H3,(H,14,15).
What are the key properties of 4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one?
4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one has a molecular weight of 268.15 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 84738588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).