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

C19H16N4O8 — CID 43075626

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

5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 43075626) has the molecular formula C19H16N4O8 and a molecular weight of 428.36 g/mol. Its IUPAC name is 5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
• PubChem CID: 43075626
• Molecular Formula: C19H16N4O8
• Molecular Weight: 428.36 g/mol
• Exact Mass: 428.10
• IUPAC Name: 5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
• SMILES: CC1(c2cccc([N+](=O)[O-])c2)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O
• InChI: InChI=1S/C19H16N4O8/c1-19(13-3-2-4-14(7-13)22(26)27)17(24)21(18(25)20-19)8-11-5-15(23(28)29)6-12-9-30-10-31-16(11)12/h2-7H,8-10H2,1H3,(H,20,25)
• InChIKey: RIZIOVHQKQRFLD-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 154.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.36
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione (CID 43075626) is 5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione.

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

The canonical SMILES for 5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione is CC1(c2cccc([N+](=O)[O-])c2)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O.

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

The InChIKey is RIZIOVHQKQRFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O8/c1-19(13-3-2-4-14(7-13)22(26)27)17(24)21(18(25)20-19)8-11-5-15(23(28)29)6-12-9-30-10-31-16(11)12/h2-7H,8-10H2,1H3,(H,20,25).

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

5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 428.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 43075626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).