2-(6-bromo-2-pyridinyl)-4-(4-nitrophenyl)-6-pyridin-2-ylpyridine

C21H13BrN4O2 — CID 21195147

IUPAC2-(6-bromo-2-pyridinyl)-4-(4-nitrophenyl)-6-pyridin-2-ylpyridine
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3ccccn3)nc(-c3cccc(Br)n3)c2)cc1
InChIInChI=1S/C21H13BrN4O2/c22-21-6-3-5-18(25-21)20-13-15(14-7-9-16(10-8-14)26(27)28)12-19(24-20)17-4-1-2-11-23-17/h1-13H
InChIKeyBUARTMPHNPNYRZ-UHFFFAOYSA-N
MW433.27 g/mol
LogP5.54
Rot. Bonds4

About 2-(6-bromo-2-pyridinyl)-4-(4-nitrophenyl)-6-pyridin-2-ylpyridine

2-(6-bromo-2-pyridinyl)-4-(4-nitrophenyl)-6-pyridin-2-ylpyridine (PubChem CID 21195147) has the molecular formula C21H13BrN4O2 and a molecular weight of 433.27 g/mol. Its IUPAC name is 2-(6-bromo-2-pyridinyl)-4-(4-nitrophenyl)-6-pyridin-2-ylpyridine.

Molecular Properties

Compound Name2-(6-bromo-2-pyridinyl)-4-(4-nitrophenyl)-6-pyridin-2-ylpyridine
PubChem CID21195147
Molecular FormulaC21H13BrN4O2
Molecular Weight433.27 g/mol
Exact Mass432.02
IUPAC Name2-(6-bromo-2-pyridinyl)-4-(4-nitrophenyl)-6-pyridin-2-ylpyridine
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3ccccn3)nc(-c3cccc(Br)n3)c2)cc1
InChIInChI=1S/C21H13BrN4O2/c22-21-6-3-5-18(25-21)20-13-15(14-7-9-16(10-8-14)26(27)28)12-19(24-20)17-4-1-2-11-23-17/h1-13H
InChIKeyBUARTMPHNPNYRZ-UHFFFAOYSA-N
XLogP5.54
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.27
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(6-bromo-2-pyridinyl)-4-(4-nitrophenyl)-6-pyridin-2-ylpyridine?
The IUPAC name of 2-(6-bromo-2-pyridinyl)-4-(4-nitrophenyl)-6-pyridin-2-ylpyridine (CID 21195147) is 2-(6-bromo-2-pyridinyl)-4-(4-nitrophenyl)-6-pyridin-2-ylpyridine.
What is the SMILES notation for 2-(6-bromo-2-pyridinyl)-4-(4-nitrophenyl)-6-pyridin-2-ylpyridine?
The canonical SMILES for 2-(6-bromo-2-pyridinyl)-4-(4-nitrophenyl)-6-pyridin-2-ylpyridine is O=[N+]([O-])c1ccc(-c2cc(-c3ccccn3)nc(-c3cccc(Br)n3)c2)cc1.
What is the InChIKey of 2-(6-bromo-2-pyridinyl)-4-(4-nitrophenyl)-6-pyridin-2-ylpyridine?
The InChIKey is BUARTMPHNPNYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN4O2/c22-21-6-3-5-18(25-21)20-13-15(14-7-9-16(10-8-14)26(27)28)12-19(24-20)17-4-1-2-11-23-17/h1-13H.
What are the key properties of 2-(6-bromo-2-pyridinyl)-4-(4-nitrophenyl)-6-pyridin-2-ylpyridine?
2-(6-bromo-2-pyridinyl)-4-(4-nitrophenyl)-6-pyridin-2-ylpyridine has a molecular weight of 433.27 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-pyridinyl)-4-(4-nitrophenyl)-6-pyridin-2-ylpyridine is sourced from PubChem (CID 21195147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).