(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione

C19H17N3O6 — CID 2428105

About (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione

(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione (PubChem CID 2428105) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 2428105
• Molecular Formula: C19H17N3O6
• Molecular Weight: 383.36 g/mol
• Exact Mass: 383.11
• IUPAC Name: (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
• SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N1Cc1cc([N+](=O)[O-])cc2c1OCOC2
• InChI: InChI=1S/C19H17N3O6/c23-18-16(6-12-4-2-1-3-5-12)20-19(24)21(18)9-13-7-15(22(25)26)8-14-10-27-11-28-17(13)14/h1-5,7-8,16H,6,9-11H2,(H,20,24)/t16-/m0/s1
• InChIKey: HPVBVLHKZOKGIO-INIZCTEOSA-N
• XLogP: 2.12
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.36
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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 (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione (CID 2428105) is (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione is O=C1N[C@@H](Cc2ccccc2)C(=O)N1Cc1cc([N+](=O)[O-])cc2c1OCOC2.

What is the InChIKey of (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is HPVBVLHKZOKGIO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17N3O6/c23-18-16(6-12-4-2-1-3-5-12)20-19(24)21(18)9-13-7-15(22(25)26)8-14-10-27-11-28-17(13)14/h1-5,7-8,16H,6,9-11H2,(H,20,24)/t16-/m0/s1.

What are the key properties of (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?

(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 383.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 2428105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).