N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide

C27H17BrN4O7 — CID 3946893

About N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide

N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide (PubChem CID 3946893) has the molecular formula C27H17BrN4O7 and a molecular weight of 589.36 g/mol. Its IUPAC name is N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide.

Molecular Properties

• Compound Name: N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide
• PubChem CID: 3946893
• Molecular Formula: C27H17BrN4O7
• Molecular Weight: 589.36 g/mol
• Exact Mass: 588.03
• IUPAC Name: N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide
• SMILES: O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
• InChI: InChI=1S/C27H17BrN4O7/c28-23-10-9-22-24-20(23)7-4-8-21(24)26(34)30(27(22)35)12-11-29(17-5-2-1-3-6-17)25(33)16-13-18(31(36)37)15-19(14-16)32(38)39/h1-10,13-15H,11-12H2
• InChIKey: QHOFHOVWTGLBLC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 143.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.36
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide?

The IUPAC name of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide (CID 3946893) is N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide.

What is the SMILES notation for N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide?

The canonical SMILES for N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide is O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1.

What is the InChIKey of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide?

The InChIKey is QHOFHOVWTGLBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrN4O7/c28-23-10-9-22-24-20(23)7-4-8-21(24)26(34)30(27(22)35)12-11-29(17-5-2-1-3-6-17)25(33)16-13-18(31(36)37)15-19(14-16)32(38)39/h1-10,13-15H,11-12H2.

What are the key properties of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide?

N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide has a molecular weight of 589.36 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide is sourced from PubChem (CID 3946893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).