1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C12H12N2O4 — CID 659278

IUPAC1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CN2C(=O)CC(=O)NC2=O)cc1
InChIInChI=1S/C12H12N2O4/c1-18-9-4-2-8(3-5-9)7-14-11(16)6-10(15)13-12(14)17/h2-5H,6-7H2,1H3,(H,13,15,17)
InChIKeyLKCYCJUPVHLNTE-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.66
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 659278) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID659278
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CN2C(=O)CC(=O)NC2=O)cc1
InChIInChI=1S/C12H12N2O4/c1-18-9-4-2-8(3-5-9)7-14-11(16)6-10(15)13-12(14)17/h2-5H,6-7H2,1H3,(H,13,15,17)
InChIKeyLKCYCJUPVHLNTE-UHFFFAOYSA-N
XLogP0.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
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 1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 659278) is 1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is COc1ccc(CN2C(=O)CC(=O)NC2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is LKCYCJUPVHLNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-18-9-4-2-8(3-5-9)7-14-11(16)6-10(15)13-12(14)17/h2-5H,6-7H2,1H3,(H,13,15,17).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 248.24 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 659278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).