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

C17H12BrNO3 — CID 59446740

IUPAC2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO3/c18-12-7-5-11(6-8-12)15(20)9-10-19-16(21)13-3-1-2-4-14(13)17(19)22/h1-8H,9-10H2
InChIKeyWOPWJPBMSSQOTL-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.32
Rot. Bonds4

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

2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione (PubChem CID 59446740) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
PubChem CID59446740
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO3/c18-12-7-5-11(6-8-12)15(20)9-10-19-16(21)13-3-1-2-4-14(13)17(19)22/h1-8H,9-10H2
InChIKeyWOPWJPBMSSQOTL-UHFFFAOYSA-N
XLogP3.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione
CID 100984995
4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide
CID 4528912
(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 1303817
2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione
CID 10334833
[amino-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium
CID 2203607
2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
CID 68789192
2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 70062722
2-[3-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]isoindole-1,3-dione
CID 23374871
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
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-(4-bromophenyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3551788

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione (CID 59446740) is 2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione is O=C(CCN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is WOPWJPBMSSQOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c18-12-7-5-11(6-8-12)15(20)9-10-19-16(21)13-3-1-2-4-14(13)17(19)22/h1-8H,9-10H2.
What are the key properties of 2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione?
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 358.19 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 59446740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).