2-[(4R)-4-bromohexyl]isoindole-1,3-dione

C14H16BrNO2 — CID 129405384

IUPAC2-[(4R)-4-bromohexyl]isoindole-1,3-dione
SMILESCC[C@@H](Br)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H16BrNO2/c1-2-10(15)6-5-9-16-13(17)11-7-3-4-8-12(11)14(16)18/h3-4,7-8,10H,2,5-6,9H2,1H3/t10-/m1/s1
InChIKeyLTKBIFPEHZUQIZ-SNVBAGLBSA-N
MW310.19 g/mol
LogP3.24
Rot. Bonds5

About 2-[(4R)-4-bromohexyl]isoindole-1,3-dione

2-[(4R)-4-bromohexyl]isoindole-1,3-dione (PubChem CID 129405384) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-[(4R)-4-bromohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4R)-4-bromohexyl]isoindole-1,3-dione
PubChem CID129405384
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name2-[(4R)-4-bromohexyl]isoindole-1,3-dione
SMILESCC[C@@H](Br)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H16BrNO2/c1-2-10(15)6-5-9-16-13(17)11-7-3-4-8-12(11)14(16)18/h3-4,7-8,10H,2,5-6,9H2,1H3/t10-/m1/s1
InChIKeyLTKBIFPEHZUQIZ-SNVBAGLBSA-N
XLogP3.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione
CID 89147876
2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride
CID 89149120
2-[4-(pentan-3-ylamino)butyl]isoindole-1,3-dione
CID 119158120
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
hydron;2-propylisoindole-1,3-dione
CID 174827386
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid
CID 118915645
CID 57427465
CID 57427465
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-bromohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4R)-4-bromohexyl]isoindole-1,3-dione (CID 129405384) is 2-[(4R)-4-bromohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4R)-4-bromohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4R)-4-bromohexyl]isoindole-1,3-dione is CC[C@@H](Br)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(4R)-4-bromohexyl]isoindole-1,3-dione?
The InChIKey is LTKBIFPEHZUQIZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-2-10(15)6-5-9-16-13(17)11-7-3-4-8-12(11)14(16)18/h3-4,7-8,10H,2,5-6,9H2,1H3/t10-/m1/s1.
What are the key properties of 2-[(4R)-4-bromohexyl]isoindole-1,3-dione?
2-[(4R)-4-bromohexyl]isoindole-1,3-dione has a molecular weight of 310.19 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-bromohexyl]isoindole-1,3-dione is sourced from PubChem (CID 129405384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).