6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;bis(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine);6-bromo-1H-pyrrolo[2,3-b]pyridine

C28H21Br4N11O2 — CID 158433179

About 6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;bis(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine);6-bromo-1H-pyrrolo[2,3-b]pyridine

6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;bis(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine);6-bromo-1H-pyrrolo[2,3-b]pyridine (PubChem CID 158433179) has the molecular formula C28H21Br4N11O2 and a molecular weight of 863.17 g/mol. Its IUPAC name is 6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;bis(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine);6-bromo-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;bis(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine);6-bromo-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 158433179
• Molecular Formula: C28H21Br4N11O2
• Molecular Weight: 863.17 g/mol
• Exact Mass: 858.86
• IUPAC Name: 6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;bis(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine);6-bromo-1H-pyrrolo[2,3-b]pyridine
• SMILES: Brc1ccc2cc[nH]c2n1.Nc1c[nH]c2nc(Br)ccc12.Nc1c[nH]c2nc(Br)ccc12.O=[N+]([O-])c1c[nH]c2nc(Br)ccc12
• InChI: InChI=1S/C7H4BrN3O2.2C7H6BrN3.C7H5BrN2/c8-6-2-1-4-5(11(12)13)3-9-7(4)10-6;2*8-6-2-1-4-5(9)3-10-7(4)11-6;8-6-2-1-5-3-4-9-7(5)10-6/h1-3H,(H,9,10);2*1-3H,9H2,(H,10,11);1-4H,(H,9,10)
• InChIKey: HBXDUPRZFJTHFP-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 209.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.17
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;bis(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine);6-bromo-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;bis(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine);6-bromo-1H-pyrrolo[2,3-b]pyridine (CID 158433179) is 6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;bis(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine);6-bromo-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;bis(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine);6-bromo-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;bis(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine);6-bromo-1H-pyrrolo[2,3-b]pyridine is Brc1ccc2cc[nH]c2n1.Nc1c[nH]c2nc(Br)ccc12.Nc1c[nH]c2nc(Br)ccc12.O=[N+]([O-])c1c[nH]c2nc(Br)ccc12.

What is the InChIKey of 6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;bis(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine);6-bromo-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is HBXDUPRZFJTHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN3O2.2C7H6BrN3.C7H5BrN2/c8-6-2-1-4-5(11(12)13)3-9-7(4)10-6;2*8-6-2-1-4-5(9)3-10-7(4)11-6;8-6-2-1-5-3-4-9-7(5)10-6/h1-3H,(H,9,10);2*1-3H,9H2,(H,10,11);1-4H,(H,9,10).

What are the key properties of 6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;bis(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine);6-bromo-1H-pyrrolo[2,3-b]pyridine?

6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;bis(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine);6-bromo-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 863.17 g/mol, XLogP of 8.37, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;bis(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine);6-bromo-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158433179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).