5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione

C16H12BrNO3 — CID 61017162

IUPAC5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1CCc1ccc(O)cc1
InChIInChI=1S/C16H12BrNO3/c17-11-3-6-13-14(9-11)16(21)18(15(13)20)8-7-10-1-4-12(19)5-2-10/h1-6,9,19H,7-8H2
InChIKeyKVYJAEUQTOBZRH-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.99
Rot. Bonds3

About 5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione

5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione (PubChem CID 61017162) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is 5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
PubChem CID61017162
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1CCc1ccc(O)cc1
InChIInChI=1S/C16H12BrNO3/c17-11-3-6-13-14(9-11)16(21)18(15(13)20)8-7-10-1-4-12(19)5-2-10/h1-6,9,19H,7-8H2
InChIKeyKVYJAEUQTOBZRH-UHFFFAOYSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrole-2,5-dione
CID 163112984
4-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 175366961
1-[2-(4-hydroxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
CID 63266809
2-[3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione
CID 58707349
2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione
CID 79689854
4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide
CID 62667369
4-amino-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 19363369
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione
CID 61351323
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate
CID 19221375
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 30433144
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 30426466

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione (CID 61017162) is 5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione is O=C1c2ccc(Br)cc2C(=O)N1CCc1ccc(O)cc1.
What is the InChIKey of 5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione?
The InChIKey is KVYJAEUQTOBZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c17-11-3-6-13-14(9-11)16(21)18(15(13)20)8-7-10-1-4-12(19)5-2-10/h1-6,9,19H,7-8H2.
What are the key properties of 5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione?
5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione has a molecular weight of 346.18 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 61017162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).