5-bromo-6-fluoro-2-propan-2-yl-3H-isoindol-1-one

C11H11BrFNO — CID 86722852

IUPAC5-bromo-6-fluoro-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2cc(Br)c(F)cc2C1=O
InChIInChI=1S/C11H11BrFNO/c1-6(2)14-5-7-3-9(12)10(13)4-8(7)11(14)15/h3-4,6H,5H2,1-2H3
InChIKeyXCSBZONHCPRYRJ-UHFFFAOYSA-N
MW272.12 g/mol
LogP2.95
Rot. Bonds1

About 5-bromo-6-fluoro-2-propan-2-yl-3H-isoindol-1-one

5-bromo-6-fluoro-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 86722852) has the molecular formula C11H11BrFNO and a molecular weight of 272.12 g/mol. Its IUPAC name is 5-bromo-6-fluoro-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-6-fluoro-2-propan-2-yl-3H-isoindol-1-one
PubChem CID86722852
Molecular FormulaC11H11BrFNO
Molecular Weight272.12 g/mol
Exact Mass271.00
IUPAC Name5-bromo-6-fluoro-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2cc(Br)c(F)cc2C1=O
InChIInChI=1S/C11H11BrFNO/c1-6(2)14-5-7-3-9(12)10(13)4-8(7)11(14)15/h3-4,6H,5H2,1-2H3
InChIKeyXCSBZONHCPRYRJ-UHFFFAOYSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 5-bromo-6-fluoro-2-propan-2-yl-3H-isoindol-1-one (CID 86722852) is 5-bromo-6-fluoro-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-6-fluoro-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-6-fluoro-2-propan-2-yl-3H-isoindol-1-one is CC(C)N1Cc2cc(Br)c(F)cc2C1=O.
What is the InChIKey of 5-bromo-6-fluoro-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is XCSBZONHCPRYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO/c1-6(2)14-5-7-3-9(12)10(13)4-8(7)11(14)15/h3-4,6H,5H2,1-2H3.
What are the key properties of 5-bromo-6-fluoro-2-propan-2-yl-3H-isoindol-1-one?
5-bromo-6-fluoro-2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 272.12 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 86722852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).