5-benzoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C13H12N2O4 — CID 2785824

IUPAC5-benzoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C(=O)c2ccccc2)C(=O)N(C)C1=O
InChIInChI=1S/C13H12N2O4/c1-14-11(17)9(12(18)15(2)13(14)19)10(16)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyLJAPPXNROQLECP-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.54
Rot. Bonds2

About 5-benzoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-benzoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 2785824) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-benzoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-benzoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID2785824
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name5-benzoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C(=O)c2ccccc2)C(=O)N(C)C1=O
InChIInChI=1S/C13H12N2O4/c1-14-11(17)9(12(18)15(2)13(14)19)10(16)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyLJAPPXNROQLECP-UHFFFAOYSA-N
XLogP0.54
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-benzoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 2785824) is 5-benzoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-benzoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-benzoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(C(=O)c2ccccc2)C(=O)N(C)C1=O.
What is the InChIKey of 5-benzoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is LJAPPXNROQLECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-14-11(17)9(12(18)15(2)13(14)19)10(16)8-6-4-3-5-7-8/h3-7,9H,1-2H3.
What are the key properties of 5-benzoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-benzoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 260.25 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2785824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).