6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione

C25H12Cl2N2O4 — CID 59769099

About 6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione

6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 59769099) has the molecular formula C25H12Cl2N2O4 and a molecular weight of 475.29 g/mol. Its IUPAC name is 6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 59769099
• Molecular Formula: C25H12Cl2N2O4
• Molecular Weight: 475.29 g/mol
• Exact Mass: 474.02
• IUPAC Name: 6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1CN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
• InChI: InChI=1S/C25H12Cl2N2O4/c26-18-9-7-16-20-12(18)3-1-5-14(20)22(30)28(24(16)32)11-29-23(31)15-6-2-4-13-19(27)10-8-17(21(13)15)25(29)33/h1-10H,11H2
• InChIKey: CCYXABKLLFJQMH-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.29
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione (CID 59769099) is 6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1CN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O.

What is the InChIKey of 6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is CCYXABKLLFJQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12Cl2N2O4/c26-18-9-7-16-20-12(18)3-1-5-14(20)22(30)28(24(16)32)11-29-23(31)15-6-2-4-13-19(27)10-8-17(21(13)15)25(29)33/h1-10H,11H2.

What are the key properties of 6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione?

6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 475.29 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 59769099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).