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

C16H12BrNO3 — CID 7571578

IUPAC2-[2-(2-bromophenoxy)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCOc1ccccc1Br
InChIInChI=1S/C16H12BrNO3/c17-13-7-3-4-8-14(13)21-10-9-18-15(19)11-5-1-2-6-12(11)16(18)20/h1-8H,9-10H2
InChIKeyNBXIPGOHRYWMFI-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.12
Rot. Bonds4

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

2-[2-(2-bromophenoxy)ethyl]isoindole-1,3-dione (PubChem CID 7571578) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-[2-(2-bromophenoxy)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-bromophenoxy)ethyl]isoindole-1,3-dione
PubChem CID7571578
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name2-[2-(2-bromophenoxy)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCOc1ccccc1Br
InChIInChI=1S/C16H12BrNO3/c17-13-7-3-4-8-14(13)21-10-9-18-15(19)11-5-1-2-6-12(11)16(18)20/h1-8H,9-10H2
InChIKeyNBXIPGOHRYWMFI-UHFFFAOYSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.12
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

N-(4-methoxybenzyl)phthalimide
CID 519849
2-[2-(3-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 973136
2-[2-(4-fluorophenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 2230352
2-[2-(3-isopropoxyphenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1262692
2-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethoxy]benzonitrile
CID 934406
2-(3-Phenoxypropyl)isoindoline-1,3-dione
CID 249759
2-[2-(4-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 972604
2-[2-(4-methoxyphenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 4367024
N-(3-bromo-4-(2-(pyrrolidin-1-yl)ethoxy)phenethyl)-3-bromobenzamide
CID 44548789
4-fluorophenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 740914
2-[2-(4-Ethoxyphenoxy)ethyl]isoindole-1,3-dione
CID 16520878
2-[10-[4-(Trifluoromethyl)phenoxy]decyl]isoindole-1,3-dione
CID 49864019

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenoxy)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2-bromophenoxy)ethyl]isoindole-1,3-dione (CID 7571578) is 2-[2-(2-bromophenoxy)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2-bromophenoxy)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2-bromophenoxy)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCOc1ccccc1Br.
What is the InChIKey of 2-[2-(2-bromophenoxy)ethyl]isoindole-1,3-dione?
The InChIKey is NBXIPGOHRYWMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c17-13-7-3-4-8-14(13)21-10-9-18-15(19)11-5-1-2-6-12(11)16(18)20/h1-8H,9-10H2.
What are the key properties of 2-[2-(2-bromophenoxy)ethyl]isoindole-1,3-dione?
2-[2-(2-bromophenoxy)ethyl]isoindole-1,3-dione has a molecular weight of 346.18 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenoxy)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 7571578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).