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

C19H15Cl2N3O6 — CID 46633736

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

5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione (PubChem CID 46633736) has the molecular formula C19H15Cl2N3O6 and a molecular weight of 452.25 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 46633736
• Molecular Formula: C19H15Cl2N3O6
• Molecular Weight: 452.25 g/mol
• Exact Mass: 451.03
• IUPAC Name: 5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
• SMILES: CC1(c2ccc(Cl)c(Cl)c2)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O
• InChI: InChI=1S/C19H15Cl2N3O6/c1-19(12-2-3-14(20)15(21)6-12)17(25)23(18(26)22-19)7-10-4-13(24(27)28)5-11-8-29-9-30-16(10)11/h2-6H,7-9H2,1H3,(H,22,26)
• InChIKey: MPXUCWZOUHXPLL-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.25
LogP ≤ 5	3.74
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 5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione (CID 46633736) is 5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione.

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

The canonical SMILES for 5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione is CC1(c2ccc(Cl)c(Cl)c2)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O.

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

The InChIKey is MPXUCWZOUHXPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O6/c1-19(12-2-3-14(20)15(21)6-12)17(25)23(18(26)22-19)7-10-4-13(24(27)28)5-11-8-29-9-30-16(10)11/h2-6H,7-9H2,1H3,(H,22,26).

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

5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 452.25 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46633736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).