propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate

C23H23BrN4O6 — CID 126316735

About propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate

propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate (PubChem CID 126316735) has the molecular formula C23H23BrN4O6 and a molecular weight of 531.36 g/mol. Its IUPAC name is propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
• PubChem CID: 126316735
• Molecular Formula: C23H23BrN4O6
• Molecular Weight: 531.36 g/mol
• Exact Mass: 530.08
• IUPAC Name: propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)OC(C)C
• InChI: InChI=1S/C23H23BrN4O6/c1-4-6-20-26-18-10-9-16(24)11-17(18)23(30)27(20)25-12-15-7-5-8-19(28(31)32)22(15)33-13-21(29)34-14(2)3/h5,7-12,14H,4,6,13H2,1-3H3
• InChIKey: BBENGZIRLGGFPO-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.36
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate?

The IUPAC name of propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate (CID 126316735) is propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate.

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

The canonical SMILES for propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)OC(C)C.

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

The InChIKey is BBENGZIRLGGFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O6/c1-4-6-20-26-18-10-9-16(24)11-17(18)23(30)27(20)25-12-15-7-5-8-19(28(31)32)22(15)33-13-21(29)34-14(2)3/h5,7-12,14H,4,6,13H2,1-3H3.

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

propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate has a molecular weight of 531.36 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate is sourced from PubChem (CID 126316735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).