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

C11H12BrNO — CID 11708634

IUPAC5-bromo-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C11H12BrNO/c1-7(2)13-6-8-5-9(12)3-4-10(8)11(13)14/h3-5,7H,6H2,1-2H3
InChIKeyLWLIXVFOQPOESZ-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.81
Rot. Bonds1

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

5-bromo-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 11708634) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 5-bromo-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-propan-2-yl-3H-isoindol-1-one
PubChem CID11708634
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name5-bromo-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C11H12BrNO/c1-7(2)13-6-8-5-9(12)3-4-10(8)11(13)14/h3-5,7H,6H2,1-2H3
InChIKeyLWLIXVFOQPOESZ-UHFFFAOYSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Isopropylphthalimide
CID 67535
1H-Isoindole-1,3(2H)-dione, 2-(1-methylpropyl)-
CID 95380
5-Bromo-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione
CID 44435680
N-(4-Bromobutyl)phthalimide
CID 93575
1H-Isoindole-1,3(2H)-dione, 2-(2-bromoethyl)-
CID 11325
2-Methyl-2,3-dihydro-1H-isoindol-1-one
CID 220657
5-bromo-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one
CID 25266664
4-Bromoisoindolin-1-one
CID 21907509
N-3-Bromopropylphthalimide
CID 21611
N-(5-Bromopentyl)phthalimide
CID 136770
N-(6-Bromohexyl)phthalimide
CID 141120
4-Bromophthalimide
CID 236018

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-propan-2-yl-3H-isoindol-1-one (CID 11708634) is 5-bromo-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-propan-2-yl-3H-isoindol-1-one is CC(C)N1Cc2cc(Br)ccc2C1=O.
What is the InChIKey of 5-bromo-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is LWLIXVFOQPOESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-7(2)13-6-8-5-9(12)3-4-10(8)11(13)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-bromo-2-propan-2-yl-3H-isoindol-1-one?
5-bromo-2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 254.13 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 11708634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).