2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H15BrClNO3 — CID 17464485

IUPAC2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CCOc1ccc(Cl)cc1Br
InChIInChI=1S/C16H15BrClNO3/c17-13-9-10(18)5-6-14(13)22-8-7-19-15(20)11-3-1-2-4-12(11)16(19)21/h1-2,5-6,9,11-12H,3-4,7-8H2
InChIKeyMCGFOHCBNITMDS-UHFFFAOYSA-N
MW384.66 g/mol
LogP3.43
Rot. Bonds4

About 2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 17464485) has the molecular formula C16H15BrClNO3 and a molecular weight of 384.66 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID17464485
Molecular FormulaC16H15BrClNO3
Molecular Weight384.66 g/mol
Exact Mass382.99
IUPAC Name2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CCOc1ccc(Cl)cc1Br
InChIInChI=1S/C16H15BrClNO3/c17-13-9-10(18)5-6-14(13)22-8-7-19-15(20)11-3-1-2-4-12(11)16(19)21/h1-2,5-6,9,11-12H,3-4,7-8H2
InChIKeyMCGFOHCBNITMDS-UHFFFAOYSA-N
XLogP3.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.66
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-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

1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-ethylpiperazine
CID 973313
1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119917465
(3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119905237
2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid
CID 116683883
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784523
1-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]piperazine
CID 66195593
1-cyclopentyl-3-[2-(2,4-dichlorophenoxy)ethyl]imidazolidine-2,4,5-trione
CID 7756232
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpiperazine;hydrochloride
CID 119924404
1-[2-(2,4-dichlorophenoxy)ethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7652287
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole
CID 55921635

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 17464485) is 2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1CCOc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MCGFOHCBNITMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO3/c17-13-9-10(18)5-6-14(13)22-8-7-19-15(20)11-3-1-2-4-12(11)16(19)21/h1-2,5-6,9,11-12H,3-4,7-8H2.
What are the key properties of 2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 384.66 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-chlorophenoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 17464485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).