5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide

C18H13Br2N3O6 — CID 135563379

About 5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 135563379) has the molecular formula C18H13Br2N3O6 and a molecular weight of 527.13 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 135563379
• Molecular Formula: C18H13Br2N3O6
• Molecular Weight: 527.13 g/mol
• Exact Mass: 524.92
• IUPAC Name: 5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: CCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)c1O
• InChI: InChI=1S/C18H13Br2N3O6/c1-2-28-14-7-12(23(26)27)4-10(16(14)24)8-21-22-18(25)15-5-9-3-11(19)6-13(20)17(9)29-15/h3-8,24H,2H2,1H3,(H,22,25)/b21-8-
• InChIKey: LWQZZRBKUAFCBK-WNFQYIGGSA-N
• XLogP: 4.73
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.13
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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 5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 135563379) is 5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide is CCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)c1O.

What is the InChIKey of 5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is LWQZZRBKUAFCBK-WNFQYIGGSA-N. The full InChI is InChI=1S/C18H13Br2N3O6/c1-2-28-14-7-12(23(26)27)4-10(16(14)24)8-21-22-18(25)15-5-9-3-11(19)6-13(20)17(9)29-15/h3-8,24H,2H2,1H3,(H,22,25)/b21-8-.

What are the key properties of 5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?

5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 527.13 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 135563379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).