6-bromo-2-[(E)-[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione

C23H12BrClN4O5 — CID 135467621

About 6-bromo-2-[(E)-[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione

6-bromo-2-[(E)-[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione (PubChem CID 135467621) has the molecular formula C23H12BrClN4O5 and a molecular weight of 539.73 g/mol. Its IUPAC name is 6-bromo-2-[(E)-[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-bromo-2-[(E)-[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 135467621
• Molecular Formula: C23H12BrClN4O5
• Molecular Weight: 539.73 g/mol
• Exact Mass: 537.97
• IUPAC Name: 6-bromo-2-[(E)-[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3c(Br)ccc(c23)C(=O)N1/N=C/c1c(O)n(-c2cccc(Cl)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H12BrClN4O5/c24-17-8-7-15-18-13(17)5-2-6-14(18)21(32)29(22(15)33)26-10-16-19(30)27-23(34)28(20(16)31)12-4-1-3-11(25)9-12/h1-10,31H,(H,27,30,34)/b26-10+
• InChIKey: XHEAASYVAKDWFG-NSKAYECMSA-N
• XLogP: 3.43
• TPSA: 124.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.73
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(E)-[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-bromo-2-[(E)-[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione (CID 135467621) is 6-bromo-2-[(E)-[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-bromo-2-[(E)-[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-bromo-2-[(E)-[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Br)ccc(c23)C(=O)N1/N=C/c1c(O)n(-c2cccc(Cl)c2)c(=O)[nH]c1=O.

What is the InChIKey of 6-bromo-2-[(E)-[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione?

The InChIKey is XHEAASYVAKDWFG-NSKAYECMSA-N. The full InChI is InChI=1S/C23H12BrClN4O5/c24-17-8-7-15-18-13(17)5-2-6-14(18)21(32)29(22(15)33)26-10-16-19(30)27-23(34)28(20(16)31)12-4-1-3-11(25)9-12/h1-10,31H,(H,27,30,34)/b26-10+.

What are the key properties of 6-bromo-2-[(E)-[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione?

6-bromo-2-[(E)-[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 539.73 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(E)-[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 135467621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).