5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione

C12H12BrNO3 — CID 61208289

IUPAC5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione
SMILESCCC(CO)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C12H12BrNO3/c1-2-8(6-15)14-11(16)9-4-3-7(13)5-10(9)12(14)17/h3-5,8,15H,2,6H2,1H3
InChIKeyMTOPNCKMFNFMGQ-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.82
Rot. Bonds3

About 5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione

5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione (PubChem CID 61208289) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione
PubChem CID61208289
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione
SMILESCCC(CO)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C12H12BrNO3/c1-2-8(6-15)14-11(16)9-4-3-7(13)5-10(9)12(14)17/h3-5,8,15H,2,6H2,1H3
InChIKeyMTOPNCKMFNFMGQ-UHFFFAOYSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxybutan-2-yl)-5-[2-(1-hydroxybutan-2-yl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 12006910
5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione
CID 113484928
5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione
CID 174666403
5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione
CID 106353617
2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 7472002
2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
CID 43345950
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19205608
6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 95988055
2-hexan-3-yl-5-methylisoindole-1,3-dione
CID 123821661
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 32640807

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione (CID 61208289) is 5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione is CCC(CO)N1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione?
The InChIKey is MTOPNCKMFNFMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-2-8(6-15)14-11(16)9-4-3-7(13)5-10(9)12(14)17/h3-5,8,15H,2,6H2,1H3.
What are the key properties of 5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione?
5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione has a molecular weight of 298.14 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 61208289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).