2-(5-bromo-1-benzofuran-2-yl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one

C23H13BrN4O5 — CID 137090025

About 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one (PubChem CID 137090025) has the molecular formula C23H13BrN4O5 and a molecular weight of 505.28 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 137090025
• Molecular Formula: C23H13BrN4O5
• Molecular Weight: 505.28 g/mol
• Exact Mass: 504.01
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc([N+](=O)[O-])ccc1O
• InChI: InChI=1S/C23H13BrN4O5/c24-15-5-8-20-13(9-15)11-21(33-20)22-26-18-4-2-1-3-17(18)23(30)27(22)25-12-14-10-16(28(31)32)6-7-19(14)29/h1-12,29H
• InChIKey: ADXUCAVEYIFMEN-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 123.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.28
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one (CID 137090025) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc([N+](=O)[O-])ccc1O.

What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?

The InChIKey is ADXUCAVEYIFMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrN4O5/c24-15-5-8-20-13(9-15)11-21(33-20)22-26-18-4-2-1-3-17(18)23(30)27(22)25-12-14-10-16(28(31)32)6-7-19(14)29/h1-12,29H.

What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?

2-(5-bromo-1-benzofuran-2-yl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 505.28 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 137090025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).