5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one

C28H19Br5N8O2 — CID 159047169

About 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one

5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 159047169) has the molecular formula C28H19Br5N8O2 and a molecular weight of 899.03 g/mol. Its IUPAC name is 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

• Compound Name: 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one
• PubChem CID: 159047169
• Molecular Formula: C28H19Br5N8O2
• Molecular Weight: 899.03 g/mol
• Exact Mass: 893.75
• IUPAC Name: 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one
• SMILES: Brc1cnc2[nH]ccc2c1.O=C1Cc2cc(Br)cnc2N1.O=C1Nc2ncc(Br)cc2C1(Br)Br.c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C7H3Br3N2O.C7H5BrN2O.C7H5BrN2.C7H6N2/c8-3-1-4-5(11-2-3)12-6(13)7(4,9)10;8-5-1-4-2-6(11)10-7(4)9-3-5;8-6-3-5-1-2-9-7(5)10-4-6;1-2-6-3-5-9-7(6)8-4-1/h1-2H,(H,11,12,13);1,3H,2H2,(H,9,10,11);1-4H,(H,9,10);1-5H,(H,8,9)
• InChIKey: JWUMELRFQBZJRX-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 141.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.03
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one?

The IUPAC name of 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one (CID 159047169) is 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one.

What is the SMILES notation for 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one?

The canonical SMILES for 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one is Brc1cnc2[nH]ccc2c1.O=C1Cc2cc(Br)cnc2N1.O=C1Nc2ncc(Br)cc2C1(Br)Br.c1cnc2[nH]ccc2c1.

What is the InChIKey of 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one?

The InChIKey is JWUMELRFQBZJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br3N2O.C7H5BrN2O.C7H5BrN2.C7H6N2/c8-3-1-4-5(11-2-3)12-6(13)7(4,9)10;8-5-1-4-2-6(11)10-7(4)9-3-5;8-6-3-5-1-2-9-7(5)10-4-6;1-2-6-3-5-9-7(6)8-4-1/h1-2H,(H,11,12,13);1,3H,2H2,(H,9,10,11);1-4H,(H,9,10);1-5H,(H,8,9).

What are the key properties of 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one?

5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 899.03 g/mol, XLogP of 7.97, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 159047169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).