N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine

C23H13BrN4O4 — CID 56693333

About N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine

N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine (PubChem CID 56693333) has the molecular formula C23H13BrN4O4 and a molecular weight of 489.29 g/mol. Its IUPAC name is N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine.

Molecular Properties

• Compound Name: N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine
• PubChem CID: 56693333
• Molecular Formula: C23H13BrN4O4
• Molecular Weight: 489.29 g/mol
• Exact Mass: 488.01
• IUPAC Name: N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine
• SMILES: O=[N+]([O-])c1cccc(-c2ccc(/C=N/c3ccc4oc(-c5ccnc(Br)c5)nc4c3)o2)c1
• InChI: InChI=1S/C23H13BrN4O4/c24-22-11-15(8-9-25-22)23-27-19-12-16(4-6-21(19)32-23)26-13-18-5-7-20(31-18)14-2-1-3-17(10-14)28(29)30/h1-13H/b26-13+
• InChIKey: RRUKYPYNMVIPCZ-LGJNPRDNSA-N
• XLogP: 6.57
• TPSA: 107.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.29
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine?

The IUPAC name of N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine (CID 56693333) is N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine.

What is the SMILES notation for N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine?

The canonical SMILES for N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine is O=[N+]([O-])c1cccc(-c2ccc(/C=N/c3ccc4oc(-c5ccnc(Br)c5)nc4c3)o2)c1.

What is the InChIKey of N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine?

The InChIKey is RRUKYPYNMVIPCZ-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H13BrN4O4/c24-22-11-15(8-9-25-22)23-27-19-12-16(4-6-21(19)32-23)26-13-18-5-7-20(31-18)14-2-1-3-17(10-14)28(29)30/h1-13H/b26-13+.

What are the key properties of N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine?

N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine has a molecular weight of 489.29 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine is sourced from PubChem (CID 56693333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).