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

C20H16Br2N4O6 — CID 126310345

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

ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate (PubChem CID 126310345) has the molecular formula C20H16Br2N4O6 and a molecular weight of 568.18 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
• PubChem CID: 126310345
• Molecular Formula: C20H16Br2N4O6
• Molecular Weight: 568.18 g/mol
• Exact Mass: 565.94
• IUPAC Name: ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
• SMILES: CCOC(=O)COc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H16Br2N4O6/c1-3-31-18(27)10-32-19-15(22)6-12(7-17(19)26(29)30)9-23-25-11(2)24-16-5-4-13(21)8-14(16)20(25)28/h4-9H,3,10H2,1-2H3
• InChIKey: JGOMLEJUADKIJJ-UHFFFAOYSA-N
• XLogP: 3.96
• 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	568.18
LogP ≤ 5	3.96
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 ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate (CID 126310345) is ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate is CCOC(=O)COc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-].

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

The InChIKey is JGOMLEJUADKIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2N4O6/c1-3-31-18(27)10-32-19-15(22)6-12(7-17(19)26(29)30)9-23-25-11(2)24-16-5-4-13(21)8-14(16)20(25)28/h4-9H,3,10H2,1-2H3.

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

ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate has a molecular weight of 568.18 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate is sourced from PubChem (CID 126310345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).