[2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C29H22BrN3O5 — CID 5233597

About [2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

[2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 5233597) has the molecular formula C29H22BrN3O5 and a molecular weight of 572.42 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 5233597
• Molecular Formula: C29H22BrN3O5
• Molecular Weight: 572.42 g/mol
• Exact Mass: 571.07
• IUPAC Name: [2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: O=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc([N+](=O)[O-])cc1)CCC2)Nc1cccc(Br)c1
• InChI: InChI=1S/C29H22BrN3O5/c30-20-6-4-7-21(16-20)31-26(34)17-38-29(35)27-23-8-1-2-10-25(23)32-28-19(5-3-9-24(27)28)15-18-11-13-22(14-12-18)33(36)37/h1-2,4,6-8,10-16H,3,5,9,17H2,(H,31,34)
• InChIKey: SYLHVYWUPUXHLZ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 111.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.42
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 5233597) is [2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc([N+](=O)[O-])cc1)CCC2)Nc1cccc(Br)c1.

What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is SYLHVYWUPUXHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrN3O5/c30-20-6-4-7-21(16-20)31-26(34)17-38-29(35)27-23-8-1-2-10-25(23)32-28-19(5-3-9-24(27)28)15-18-11-13-22(14-12-18)33(36)37/h1-2,4,6-8,10-16H,3,5,9,17H2,(H,31,34).

What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

[2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 572.42 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 5233597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).