2-[2-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide

C25H16BrN5O5 — CID 135413356

About 2-[2-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide

2-[2-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide (PubChem CID 135413356) has the molecular formula C25H16BrN5O5 and a molecular weight of 546.34 g/mol. Its IUPAC name is 2-[2-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide
• PubChem CID: 135413356
• Molecular Formula: C25H16BrN5O5
• Molecular Weight: 546.34 g/mol
• Exact Mass: 545.03
• IUPAC Name: 2-[2-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide
• SMILES: N#CC(=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1)c1nc2ccc(Br)cc2c(=O)[nH]1
• InChI: InChI=1S/C25H16BrN5O5/c26-17-6-8-21-20(12-17)25(33)30-24(29-21)16(13-27)10-15-11-19(31(34)35)7-9-22(15)36-14-23(32)28-18-4-2-1-3-5-18/h1-12H,14H2,(H,28,32)(H,29,30,33)
• InChIKey: NGQGHPIXQUHYSE-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 151.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.34
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide (CID 135413356) is 2-[2-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide is N#CC(=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1)c1nc2ccc(Br)cc2c(=O)[nH]1.

What is the InChIKey of 2-[2-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide?

The InChIKey is NGQGHPIXQUHYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrN5O5/c26-17-6-8-21-20(12-17)25(33)30-24(29-21)16(13-27)10-15-11-19(31(34)35)7-9-22(15)36-14-23(32)28-18-4-2-1-3-5-18/h1-12H,14H2,(H,28,32)(H,29,30,33).

What are the key properties of 2-[2-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide?

2-[2-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide has a molecular weight of 546.34 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 135413356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).