[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C31H25N3O7 — CID 98408850

About [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 98408850) has the molecular formula C31H25N3O7 and a molecular weight of 551.56 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 98408850
• Molecular Formula: C31H25N3O7
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.17
• IUPAC Name: [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CCC2)C(=O)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C31H25N3O7/c1-18(30(35)33-24-11-4-5-12-25(24)34(37)38)41-31(36)28-21-8-2-3-10-23(21)32-29-20(7-6-9-22(28)29)15-19-13-14-26-27(16-19)40-17-39-26/h2-5,8,10-16,18H,6-7,9,17H2,1H3,(H,33,35)/b20-15+/t18-/m0/s1
• InChIKey: MGXXJKCYRCFGDD-XTFSCAMASA-N
• XLogP: 5.93
• TPSA: 129.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 98408850) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CCC2)C(=O)Nc1ccccc1[N+](=O)[O-].

What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is MGXXJKCYRCFGDD-XTFSCAMASA-N. The full InChI is InChI=1S/C31H25N3O7/c1-18(30(35)33-24-11-4-5-12-25(24)34(37)38)41-31(36)28-21-8-2-3-10-23(21)32-29-20(7-6-9-22(28)29)15-19-13-14-26-27(16-19)40-17-39-26/h2-5,8,10-16,18H,6-7,9,17H2,1H3,(H,33,35)/b20-15+/t18-/m0/s1.

What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 551.56 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 98408850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).