4-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;4-bromo-1H-pyrrolo[2,3-b]pyridine

C21H15Br3N8O2 — CID 158532927

About 4-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;4-bromo-1H-pyrrolo[2,3-b]pyridine

4-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;4-bromo-1H-pyrrolo[2,3-b]pyridine (PubChem CID 158532927) has the molecular formula C21H15Br3N8O2 and a molecular weight of 651.12 g/mol. Its IUPAC name is 4-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;4-bromo-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 4-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;4-bromo-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 158532927
• Molecular Formula: C21H15Br3N8O2
• Molecular Weight: 651.12 g/mol
• Exact Mass: 647.89
• IUPAC Name: 4-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;4-bromo-1H-pyrrolo[2,3-b]pyridine
• SMILES: Brc1ccnc2[nH]ccc12.Nc1c[nH]c2nccc(Br)c12.O=[N+]([O-])c1c[nH]c2nccc(Br)c12
• InChI: InChI=1S/C7H4BrN3O2.C7H6BrN3.C7H5BrN2/c8-4-1-2-9-7-6(4)5(3-10-7)11(12)13;8-4-1-2-10-7-6(4)5(9)3-11-7;8-6-2-4-10-7-5(6)1-3-9-7/h1-3H,(H,9,10);1-3H,9H2,(H,10,11);1-4H,(H,9,10)
• InChIKey: HNPBTTBJKWHXBH-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 155.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.12
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 4-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;4-bromo-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 4-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;4-bromo-1H-pyrrolo[2,3-b]pyridine (CID 158532927) is 4-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;4-bromo-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 4-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;4-bromo-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 4-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;4-bromo-1H-pyrrolo[2,3-b]pyridine is Brc1ccnc2[nH]ccc12.Nc1c[nH]c2nccc(Br)c12.O=[N+]([O-])c1c[nH]c2nccc(Br)c12.

What is the InChIKey of 4-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;4-bromo-1H-pyrrolo[2,3-b]pyridine?

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

What are the key properties of 4-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;4-bromo-1H-pyrrolo[2,3-b]pyridine?

4-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;4-bromo-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 651.12 g/mol, XLogP of 6.47, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;4-bromo-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158532927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).