methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate

C20H16BrClN4O6 — CID 126298711

About methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate

methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate (PubChem CID 126298711) has the molecular formula C20H16BrClN4O6 and a molecular weight of 523.73 g/mol. Its IUPAC name is methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate
• PubChem CID: 126298711
• Molecular Formula: C20H16BrClN4O6
• Molecular Weight: 523.73 g/mol
• Exact Mass: 521.99
• IUPAC Name: methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OC
• InChI: InChI=1S/C20H16BrClN4O6/c1-3-17-24-15-5-4-12(21)7-14(15)20(28)25(17)23-9-11-6-13(22)8-16(26(29)30)19(11)32-10-18(27)31-2/h4-9H,3,10H2,1-2H3
• InChIKey: HCKVZSAEIQMUBZ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.73
LogP ≤ 5	3.72
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 methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate?

The IUPAC name of methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate (CID 126298711) is methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate.

What is the SMILES notation for methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate?

The canonical SMILES for methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OC.

What is the InChIKey of methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate?

The InChIKey is HCKVZSAEIQMUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN4O6/c1-3-17-24-15-5-4-12(21)7-14(15)20(28)25(17)23-9-11-6-13(22)8-16(26(29)30)19(11)32-10-18(27)31-2/h4-9H,3,10H2,1-2H3.

What are the key properties of methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate?

methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate has a molecular weight of 523.73 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate is sourced from PubChem (CID 126298711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).