5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

C12H7BrN4O2 — CID 90078560

IUPAC5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESO=[N+]([O-])c1cnc(Br)cc1-c1cnc2[nH]ccc2c1
InChIInChI=1S/C12H7BrN4O2/c13-11-4-9(10(6-15-11)17(18)19)8-3-7-1-2-14-12(7)16-5-8/h1-6H,(H,14,16)
InChIKeyVTOMQOFOVNLQJC-UHFFFAOYSA-N
MW319.12 g/mol
LogP3.30
Rot. Bonds2

About 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90078560) has the molecular formula C12H7BrN4O2 and a molecular weight of 319.12 g/mol. Its IUPAC name is 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90078560
Molecular FormulaC12H7BrN4O2
Molecular Weight319.12 g/mol
Exact Mass317.98
IUPAC Name5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESO=[N+]([O-])c1cnc(Br)cc1-c1cnc2[nH]ccc2c1
InChIInChI=1S/C12H7BrN4O2/c13-11-4-9(10(6-15-11)17(18)19)8-3-7-1-2-14-12(7)16-5-8/h1-6H,(H,14,16)
InChIKeyVTOMQOFOVNLQJC-UHFFFAOYSA-N
XLogP3.30
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (CID 90078560) is 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is O=[N+]([O-])c1cnc(Br)cc1-c1cnc2[nH]ccc2c1.
What is the InChIKey of 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is VTOMQOFOVNLQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4O2/c13-11-4-9(10(6-15-11)17(18)19)8-3-7-1-2-14-12(7)16-5-8/h1-6H,(H,14,16).
What are the key properties of 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 319.12 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90078560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).