1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

C12H12N2O3 — CID 568841

IUPAC1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CCc2ccccc2)C(=O)N1
InChIInChI=1S/C12H12N2O3/c15-10-8-11(16)14(12(17)13-10)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,15,17)
InChIKeyMHIKXQXNKSZIGX-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.70
Rot. Bonds3

About 1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 568841) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID568841
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CCc2ccccc2)C(=O)N1
InChIInChI=1S/C12H12N2O3/c15-10-8-11(16)14(12(17)13-10)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,15,17)
InChIKeyMHIKXQXNKSZIGX-UHFFFAOYSA-N
XLogP0.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione (CID 568841) is 1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(CCc2ccccc2)C(=O)N1.
What is the InChIKey of 1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is MHIKXQXNKSZIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-10-8-11(16)14(12(17)13-10)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,15,17).
What are the key properties of 1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 232.24 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 568841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).