5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C11H10N2O3 — CID 4576911

IUPAC5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C11H10N2O3/c1-6-2-4-7(5-3-6)8-9(14)12-11(16)13-10(8)15/h2-5,8H,1H3,(H2,12,13,14,15,16)
InChIKeyIHHIJOXCOGNCCB-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.44
Rot. Bonds1

About 5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 4576911) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID4576911
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C11H10N2O3/c1-6-2-4-7(5-3-6)8-9(14)12-11(16)13-10(8)15/h2-5,8H,1H3,(H2,12,13,14,15,16)
InChIKeyIHHIJOXCOGNCCB-UHFFFAOYSA-N
XLogP0.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.44
H-Bond Donors ≤ 52
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 5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 4576911) is 5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(C2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is IHHIJOXCOGNCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-6-2-4-7(5-3-6)8-9(14)12-11(16)13-10(8)15/h2-5,8H,1H3,(H2,12,13,14,15,16).
What are the key properties of 5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 218.21 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4576911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).