N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide

C26H17ClN4O5 — CID 126003706

About N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide

N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide (PubChem CID 126003706) has the molecular formula C26H17ClN4O5 and a molecular weight of 500.90 g/mol. Its IUPAC name is N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide
• PubChem CID: 126003706
• Molecular Formula: C26H17ClN4O5
• Molecular Weight: 500.90 g/mol
• Exact Mass: 500.09
• IUPAC Name: N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(N2C(=O)c3cccc4c(Nc5ccccc5Cl)c([N+](=O)[O-])cc(c34)C2=O)cc1
• InChI: InChI=1S/C26H17ClN4O5/c1-14(32)28-15-9-11-16(12-10-15)30-25(33)18-6-4-5-17-23(18)19(26(30)34)13-22(31(35)36)24(17)29-21-8-3-2-7-20(21)27/h2-13,29H,1H3,(H,28,32)
• InChIKey: QZCXHGYWLNNVHA-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.90
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide?

The IUPAC name of N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide (CID 126003706) is N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)c3cccc4c(Nc5ccccc5Cl)c([N+](=O)[O-])cc(c34)C2=O)cc1.

What is the InChIKey of N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide?

The InChIKey is QZCXHGYWLNNVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN4O5/c1-14(32)28-15-9-11-16(12-10-15)30-25(33)18-6-4-5-17-23(18)19(26(30)34)13-22(31(35)36)24(17)29-21-8-3-2-7-20(21)27/h2-13,29H,1H3,(H,28,32).

What are the key properties of N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide?

N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide has a molecular weight of 500.90 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide is sourced from PubChem (CID 126003706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).