2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione

C24H25BrN2O4 — CID 67624782

IUPAC2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione
SMILESO=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1CCCCCCCCBr
InChIInChI=1S/C16H20BrNO2.C8H5NO2/c17-11-7-3-1-2-4-8-12-18-15(19)13-9-5-6-10-14(13)16(18)20;10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6,9-10H,1-4,7-8,11-12H2;1-4H,(H,9,10,11)
InChIKeyWADXIJJUPKIEEJ-UHFFFAOYSA-N
MW485.38 g/mol
LogP4.59
Rot. Bonds8

About 2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione

2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione (PubChem CID 67624782) has the molecular formula C24H25BrN2O4 and a molecular weight of 485.38 g/mol. Its IUPAC name is 2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione.

Molecular Properties

Compound Name2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione
PubChem CID67624782
Molecular FormulaC24H25BrN2O4
Molecular Weight485.38 g/mol
Exact Mass484.10
IUPAC Name2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione
SMILESO=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1CCCCCCCCBr
InChIInChI=1S/C16H20BrNO2.C8H5NO2/c17-11-7-3-1-2-4-8-12-18-15(19)13-9-5-6-10-14(13)16(18)20;10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6,9-10H,1-4,7-8,11-12H2;1-4H,(H,9,10,11)
InChIKeyWADXIJJUPKIEEJ-UHFFFAOYSA-N
XLogP4.59
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione
CID 19933508
CID 88976080
CID 88976080
4-(4-bromobutyl)-1,2-dihydro-1,4-benzodiazepine-3,5-dione
CID 19024285
2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide
CID 157482532
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-(12-bromododecyl)isoindole-1,3-dione;2-(12-morpholin-2-yldodecyl)isoindole-1,3-dione
CID 67622931
2-[8-[bromo(triphenyl)-λ5-phosphanyl]octyl]isoindole-1,3-dione
CID 142458602
6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
CID 71592235
2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione
CID 146674070
2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione
CID 162717385

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione?
The IUPAC name of 2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione (CID 67624782) is 2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione.
What is the SMILES notation for 2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione?
The canonical SMILES for 2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione is O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1CCCCCCCCBr.
What is the InChIKey of 2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione?
The InChIKey is WADXIJJUPKIEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2.C8H5NO2/c17-11-7-3-1-2-4-8-12-18-15(19)13-9-5-6-10-14(13)16(18)20;10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6,9-10H,1-4,7-8,11-12H2;1-4H,(H,9,10,11).
What are the key properties of 2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione?
2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione has a molecular weight of 485.38 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione is sourced from PubChem (CID 67624782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).