2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol

C21H14BrN3O5 — CID 1125957

About 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol

2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol (PubChem CID 1125957) has the molecular formula C21H14BrN3O5 and a molecular weight of 468.26 g/mol. Its IUPAC name is 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol
• PubChem CID: 1125957
• Molecular Formula: C21H14BrN3O5
• Molecular Weight: 468.26 g/mol
• Exact Mass: 467.01
• IUPAC Name: 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol
• SMILES: COc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
• InChI: InChI=1S/C21H14BrN3O5/c1-29-18-7-6-12(21-24-16-4-2-3-5-19(16)30-21)9-17(18)23-11-13-8-14(25(27)28)10-15(22)20(13)26/h2-11,26H,1H3/b23-11+
• InChIKey: HYJAMCWRAAFXCT-FOKLQQMPSA-N
• XLogP: 5.63
• TPSA: 110.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.26
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol?

The IUPAC name of 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol (CID 1125957) is 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol.

What is the SMILES notation for 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol?

The canonical SMILES for 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol is COc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O.

What is the InChIKey of 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol?

The InChIKey is HYJAMCWRAAFXCT-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H14BrN3O5/c1-29-18-7-6-12(21-24-16-4-2-3-5-19(16)30-21)9-17(18)23-11-13-8-14(25(27)28)10-15(22)20(13)26/h2-11,26H,1H3/b23-11+.

What are the key properties of 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol?

2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol has a molecular weight of 468.26 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol is sourced from PubChem (CID 1125957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).