2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione

C20H20BrNO2 — CID 68789192

IUPAC2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCc1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO2/c21-16-12-10-15(11-13-16)7-3-1-2-6-14-22-19(23)17-8-4-5-9-18(17)20(22)24/h4-5,8-13H,1-3,6-7,14H2
InChIKeyVLCRFHQGAVCTCE-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.85
Rot. Bonds7

About 2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione

2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione (PubChem CID 68789192) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is 2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
PubChem CID68789192
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Name2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCc1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO2/c21-16-12-10-15(11-13-16)7-3-1-2-6-14-22-19(23)17-8-4-5-9-18(17)20(22)24/h4-5,8-13H,1-3,6-7,14H2
InChIKeyVLCRFHQGAVCTCE-UHFFFAOYSA-N
XLogP4.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione
CID 58707349
2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione
CID 88955130
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-(10-pyridin-3-yldecyl)isoindole-1,3-dione
CID 11394426
2-[5-(3-aminophenyl)pentyl]isoindole-1,3-dione
CID 122510336
CID 171374663
CID 171374663
CID 88976080
CID 88976080
(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 1303817
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 59446740
1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108875097

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione (CID 68789192) is 2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCc1ccc(Br)cc1.
What is the InChIKey of 2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione?
The InChIKey is VLCRFHQGAVCTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO2/c21-16-12-10-15(11-13-16)7-3-1-2-6-14-22-19(23)17-8-4-5-9-18(17)20(22)24/h4-5,8-13H,1-3,6-7,14H2.
What are the key properties of 2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione?
2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione has a molecular weight of 386.29 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione is sourced from PubChem (CID 68789192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).