1-benzyl-5-methyl-1,3-diazinane-2,4,6-trione

C12H12N2O3 — CID 18936722

IUPAC1-benzyl-5-methyl-1,3-diazinane-2,4,6-trione
SMILESCC1C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C12H12N2O3/c1-8-10(15)13-12(17)14(11(8)16)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15,17)
InChIKeyIKRKLQSAKDFPCB-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.90
Rot. Bonds2

About 1-benzyl-5-methyl-1,3-diazinane-2,4,6-trione

1-benzyl-5-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 18936722) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-benzyl-5-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-benzyl-5-methyl-1,3-diazinane-2,4,6-trione
PubChem CID18936722
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name1-benzyl-5-methyl-1,3-diazinane-2,4,6-trione
SMILESCC1C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C12H12N2O3/c1-8-10(15)13-12(17)14(11(8)16)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15,17)
InChIKeyIKRKLQSAKDFPCB-UHFFFAOYSA-N
XLogP0.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.90
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-benzyl-5-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-benzyl-5-methyl-1,3-diazinane-2,4,6-trione (CID 18936722) is 1-benzyl-5-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-benzyl-5-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-benzyl-5-methyl-1,3-diazinane-2,4,6-trione is CC1C(=O)NC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-5-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is IKRKLQSAKDFPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8-10(15)13-12(17)14(11(8)16)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15,17).
What are the key properties of 1-benzyl-5-methyl-1,3-diazinane-2,4,6-trione?
1-benzyl-5-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 232.24 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 18936722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).