2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione

C17H14BrNO3 — CID 68968338

IUPAC2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1cccc(Br)c1
InChIInChI=1S/C17H14BrNO3/c18-12-5-3-6-13(11-12)22-10-4-9-19-16(20)14-7-1-2-8-15(14)17(19)21/h1-3,5-8,11H,4,9-10H2
InChIKeyHCSISNXPRJDRAU-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.51
Rot. Bonds5

About 2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione

2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione (PubChem CID 68968338) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
PubChem CID68968338
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1cccc(Br)c1
InChIInChI=1S/C17H14BrNO3/c18-12-5-3-6-13(11-12)22-10-4-9-19-16(20)14-7-1-2-8-15(14)17(19)21/h1-3,5-8,11H,4,9-10H2
InChIKeyHCSISNXPRJDRAU-UHFFFAOYSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane
CID 91468658
2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione
CID 13452204
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
CID 21281216
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
CID 155919873
2-[2-(3-propoxyphenoxy)ethyl]isoindole-1,3-dione
CID 69097570
1-[2-(3-bromophenoxy)ethyl]-3-ethylimidazolidine-2,4,5-trione
CID 7823968
1-[2-(3-bromophenoxy)ethyl]pyrrole-2,5-dione
CID 82124588
2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
CID 67316748
2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione
CID 57246381

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione (CID 68968338) is 2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCOc1cccc(Br)c1.
What is the InChIKey of 2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione?
The InChIKey is HCSISNXPRJDRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c18-12-5-3-6-13(11-12)22-10-4-9-19-16(20)14-7-1-2-8-15(14)17(19)21/h1-3,5-8,11H,4,9-10H2.
What are the key properties of 2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione?
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione has a molecular weight of 360.21 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione is sourced from PubChem (CID 68968338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).