2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione

C17H15BrN2O3 — CID 15944902

IUPAC2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(O)CNc1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O3/c18-11-5-7-12(8-6-11)19-9-13(21)10-20-16(22)14-3-1-2-4-15(14)17(20)23/h1-8,13,19,21H,9-10H2
InChIKeyPLUQLGZPMRNKFU-UHFFFAOYSA-N
MW375.22 g/mol
LogP2.52
Rot. Bonds5

About 2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione

2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione (PubChem CID 15944902) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is 2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione
PubChem CID15944902
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(O)CNc1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O3/c18-11-5-7-12(8-6-11)19-9-13(21)10-20-16(22)14-3-1-2-4-15(14)17(20)23/h1-8,13,19,21H,9-10H2
InChIKeyPLUQLGZPMRNKFU-UHFFFAOYSA-N
XLogP2.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-anilino-2-hydroxypropyl)isoindole-1,3-dione
CID 45158358
2-[(2R)-3-(4-fluoroanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 177164418
2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
CID 171988818
2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione
CID 168638063
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
5-bromo-2-(3-chloro-2-hydroxypropyl)isoindole-1,3-dione
CID 106674733
O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate
CID 5278734
2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride
CID 161499223
1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea
CID 19259003
[(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
CID 68651874
5-bromo-2-[2-hydroxy-3-(2-methylpropylamino)propyl]isoindole-1,3-dione
CID 106674760
2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione
CID 118917495

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione (CID 15944902) is 2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(O)CNc1ccc(Br)cc1.
What is the InChIKey of 2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione?
The InChIKey is PLUQLGZPMRNKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3/c18-11-5-7-12(8-6-11)19-9-13(21)10-20-16(22)14-3-1-2-4-15(14)17(20)23/h1-8,13,19,21H,9-10H2.
What are the key properties of 2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione?
2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione has a molecular weight of 375.22 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 15944902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).