benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate

C13H12N2O5 — CID 146279077

IUPACbenzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate
SMILESO=C1NC(=O)C(CC(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C13H12N2O5/c16-10(20-7-8-4-2-1-3-5-8)6-9-11(17)14-13(19)15-12(9)18/h1-5,9H,6-7H2,(H2,14,15,17,18,19)
InChIKeyIWELAZFTWOKAAR-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.10
Rot. Bonds4

About benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate

benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate (PubChem CID 146279077) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate
PubChem CID146279077
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Namebenzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate
SMILESO=C1NC(=O)C(CC(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C13H12N2O5/c16-10(20-7-8-4-2-1-3-5-8)6-9-11(17)14-13(19)15-12(9)18/h1-5,9H,6-7H2,(H2,14,15,17,18,19)
InChIKeyIWELAZFTWOKAAR-UHFFFAOYSA-N
XLogP0.10
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate?
The IUPAC name of benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate (CID 146279077) is benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate.
What is the SMILES notation for benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate?
The canonical SMILES for benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate is O=C1NC(=O)C(CC(=O)OCc2ccccc2)C(=O)N1.
What is the InChIKey of benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate?
The InChIKey is IWELAZFTWOKAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c16-10(20-7-8-4-2-1-3-5-8)6-9-11(17)14-13(19)15-12(9)18/h1-5,9H,6-7H2,(H2,14,15,17,18,19).
What are the key properties of benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate?
benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate has a molecular weight of 276.25 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate is sourced from PubChem (CID 146279077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).