2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide

C21H19Br2N5O5 — CID 126330209

About 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide

2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide (PubChem CID 126330209) has the molecular formula C21H19Br2N5O5 and a molecular weight of 581.22 g/mol. Its IUPAC name is 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide
• PubChem CID: 126330209
• Molecular Formula: C21H19Br2N5O5
• Molecular Weight: 581.22 g/mol
• Exact Mass: 578.98
• IUPAC Name: 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(N)=O
• InChI: InChI=1S/C21H19Br2N5O5/c1-2-3-4-19-26-16-6-5-13(22)8-15(16)21(30)27(19)25-10-12-7-14(23)9-17(28(31)32)20(12)33-11-18(24)29/h5-10H,2-4,11H2,1H3,(H2,24,29)
• InChIKey: RUMQAKRGTAFLNY-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 142.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.22
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
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-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide?

The IUPAC name of 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide (CID 126330209) is 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide.

What is the SMILES notation for 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide?

The canonical SMILES for 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(N)=O.

What is the InChIKey of 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide?

The InChIKey is RUMQAKRGTAFLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2N5O5/c1-2-3-4-19-26-16-6-5-13(22)8-15(16)21(30)27(19)25-10-12-7-14(23)9-17(28(31)32)20(12)33-11-18(24)29/h5-10H,2-4,11H2,1H3,(H2,24,29).

What are the key properties of 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide?

2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide has a molecular weight of 581.22 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide is sourced from PubChem (CID 126330209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).