2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile

C26H20BrN5O4 — CID 126298533

About 2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile

2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile (PubChem CID 126298533) has the molecular formula C26H20BrN5O4 and a molecular weight of 546.38 g/mol. Its IUPAC name is 2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
• PubChem CID: 126298533
• Molecular Formula: C26H20BrN5O4
• Molecular Weight: 546.38 g/mol
• Exact Mass: 545.07
• IUPAC Name: 2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
• SMILES: CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1C#N
• InChI: InChI=1S/C26H20BrN5O4/c1-16(2)25-30-22-11-10-20(27)12-21(22)26(33)31(25)29-14-18-8-5-9-23(32(34)35)24(18)36-15-19-7-4-3-6-17(19)13-28/h3-12,14,16H,15H2,1-2H3
• InChIKey: DUVRRQJBNFQTII-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 123.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.38
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile (CID 126298533) is 2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1C#N.

What is the InChIKey of 2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile?

The InChIKey is DUVRRQJBNFQTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN5O4/c1-16(2)25-30-22-11-10-20(27)12-21(22)26(33)31(25)29-14-18-8-5-9-23(32(34)35)24(18)36-15-19-7-4-3-6-17(19)13-28/h3-12,14,16H,15H2,1-2H3.

What are the key properties of 2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile?

2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile has a molecular weight of 546.38 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126298533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).