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

C19H17N3O6 — CID 5033670

IUPAC5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
SMILESO=C1NC(Cc2ccccc2)C(=O)N1Cc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=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)
InChIKeyHPVBVLHKZOKGIO-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.12
Rot. Bonds5

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

5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione (PubChem CID 5033670) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is 5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
PubChem CID5033670
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
SMILESO=C1NC(Cc2ccccc2)C(=O)N1Cc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=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)
InChIKeyHPVBVLHKZOKGIO-UHFFFAOYSA-N
XLogP2.12
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione (CID 5033670) is 5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione is O=C1NC(Cc2ccccc2)C(=O)N1Cc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of 5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is HPVBVLHKZOKGIO-UHFFFAOYSA-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).
What are the key properties of 5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?
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 5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 5033670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).