[2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C30H22N4O8 — CID 126230447

About [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126230447) has the molecular formula C30H22N4O8 and a molecular weight of 566.53 g/mol. Its IUPAC name is [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126230447
• Molecular Formula: C30H22N4O8
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.14
• IUPAC Name: [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: O=C(Cc1ccccc1)Nc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2OC(=O)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C30H22N4O8/c35-27(15-19-5-2-1-3-6-19)32-23-12-9-20(10-13-23)29(36)33-31-17-22-7-4-8-24(34(38)39)28(22)42-30(37)21-11-14-25-26(16-21)41-18-40-25/h1-14,16-17H,15,18H2,(H,32,35)(H,33,36)/b31-17+
• InChIKey: KLQIWEZGOPCNKM-KBVAKVRCSA-N
• XLogP: 4.49
• TPSA: 158.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126230447) is [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C(Cc1ccccc1)Nc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2OC(=O)c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is KLQIWEZGOPCNKM-KBVAKVRCSA-N. The full InChI is InChI=1S/C30H22N4O8/c35-27(15-19-5-2-1-3-6-19)32-23-12-9-20(10-13-23)29(36)33-31-17-22-7-4-8-24(34(38)39)28(22)42-30(37)21-11-14-25-26(16-21)41-18-40-25/h1-14,16-17H,15,18H2,(H,32,35)(H,33,36)/b31-17+.

What are the key properties of [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

[2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 566.53 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126230447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).