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

C11H12BrNO — CID 83825497

IUPAC7-bromo-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2cccc(Br)c2C1=O
InChIInChI=1S/C11H12BrNO/c1-7(2)13-6-8-4-3-5-9(12)10(8)11(13)14/h3-5,7H,6H2,1-2H3
InChIKeyMGVDAKMUIOKZNR-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.81
Rot. Bonds1

About 7-bromo-2-propan-2-yl-3H-isoindol-1-one

7-bromo-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 83825497) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 7-bromo-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-bromo-2-propan-2-yl-3H-isoindol-1-one
PubChem CID83825497
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name7-bromo-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2cccc(Br)c2C1=O
InChIInChI=1S/C11H12BrNO/c1-7(2)13-6-8-4-3-5-9(12)10(8)11(13)14/h3-5,7H,6H2,1-2H3
InChIKeyMGVDAKMUIOKZNR-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
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
4-Bromoisoindolin-1-one
CID 21907509
N-3-Bromopropylphthalimide
CID 21611
N-(5-Bromopentyl)phthalimide
CID 136770
N-(6-Bromohexyl)phthalimide
CID 141120
(3-Bromobenzoyl)pyrrolidine
CID 766188
4-Bromo-N-methylphthalimide
CID 790105
3-(4-bromo-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 131986901

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 7-bromo-2-propan-2-yl-3H-isoindol-1-one (CID 83825497) is 7-bromo-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 7-bromo-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 7-bromo-2-propan-2-yl-3H-isoindol-1-one is CC(C)N1Cc2cccc(Br)c2C1=O.
What is the InChIKey of 7-bromo-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is MGVDAKMUIOKZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-7(2)13-6-8-4-3-5-9(12)10(8)11(13)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 7-bromo-2-propan-2-yl-3H-isoindol-1-one?
7-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 7-bromo-2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 83825497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).