5-[(3-bromo-2-pyridinyl)amino]isoindole-1,3-dione

C13H8BrN3O2 — CID 61374663

IUPAC5-[(3-bromo-2-pyridinyl)amino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3ncccc3Br)ccc21
InChIInChI=1S/C13H8BrN3O2/c14-10-2-1-5-15-11(10)16-7-3-4-8-9(6-7)13(19)17-12(8)18/h1-6H,(H,15,16)(H,17,18,19)
InChIKeyWNKBHLXPJJXFSW-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.47
Rot. Bonds2

About 5-[(3-bromo-2-pyridinyl)amino]isoindole-1,3-dione

5-[(3-bromo-2-pyridinyl)amino]isoindole-1,3-dione (PubChem CID 61374663) has the molecular formula C13H8BrN3O2 and a molecular weight of 318.13 g/mol. Its IUPAC name is 5-[(3-bromo-2-pyridinyl)amino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(3-bromo-2-pyridinyl)amino]isoindole-1,3-dione
PubChem CID61374663
Molecular FormulaC13H8BrN3O2
Molecular Weight318.13 g/mol
Exact Mass316.98
IUPAC Name5-[(3-bromo-2-pyridinyl)amino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3ncccc3Br)ccc21
InChIInChI=1S/C13H8BrN3O2/c14-10-2-1-5-15-11(10)16-7-3-4-8-9(6-7)13(19)17-12(8)18/h1-6H,(H,15,16)(H,17,18,19)
InChIKeyWNKBHLXPJJXFSW-UHFFFAOYSA-N
XLogP2.47
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.47
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

4-Aminobenzamidopyridine
CID 81976
4-Methyl-2-phthalimidopyridine
CID 10999049
Benzamide, 4-(acetylamino)-N-2-pyridinyl-
CID 215925
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylpyridin-2-yl)benzamide
CID 969698
1-(5-bromo-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
CID 46909512
4-bromo-2-methyl-N-pyridin-2-ylbenzamide
CID 47265818
N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57509676
US10112955, Example 8
CID 129071308
US10112955, Example 15
CID 129071521
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(3-methyl-pyridin-2-yl)-propionamide
CID 4679028
Diarylurea deriv. 14c
CID 5330599
4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(3-methyl-pyridin-2-yl)-butyramide
CID 649072

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-2-pyridinyl)amino]isoindole-1,3-dione?
The IUPAC name of 5-[(3-bromo-2-pyridinyl)amino]isoindole-1,3-dione (CID 61374663) is 5-[(3-bromo-2-pyridinyl)amino]isoindole-1,3-dione.
What is the SMILES notation for 5-[(3-bromo-2-pyridinyl)amino]isoindole-1,3-dione?
The canonical SMILES for 5-[(3-bromo-2-pyridinyl)amino]isoindole-1,3-dione is O=C1NC(=O)c2cc(Nc3ncccc3Br)ccc21.
What is the InChIKey of 5-[(3-bromo-2-pyridinyl)amino]isoindole-1,3-dione?
The InChIKey is WNKBHLXPJJXFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O2/c14-10-2-1-5-15-11(10)16-7-3-4-8-9(6-7)13(19)17-12(8)18/h1-6H,(H,15,16)(H,17,18,19).
What are the key properties of 5-[(3-bromo-2-pyridinyl)amino]isoindole-1,3-dione?
5-[(3-bromo-2-pyridinyl)amino]isoindole-1,3-dione has a molecular weight of 318.13 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-2-pyridinyl)amino]isoindole-1,3-dione is sourced from PubChem (CID 61374663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).