phenyl 2-oxo-2-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate

C15H14N2O6 — CID 166696613

IUPACphenyl 2-oxo-2-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate
SMILESCN1C(=O)N(C)C(=O)C(C)(C(=O)C(=O)Oc2ccccc2)C1=O
InChIInChI=1S/C15H14N2O6/c1-15(12(20)16(2)14(22)17(3)13(15)21)10(18)11(19)23-9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyGLNXSIWOBNTFBM-UHFFFAOYSA-N
MW318.28 g/mol
LogP0.22
Rot. Bonds3

About phenyl 2-oxo-2-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate

phenyl 2-oxo-2-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate (PubChem CID 166696613) has the molecular formula C15H14N2O6 and a molecular weight of 318.28 g/mol. Its IUPAC name is phenyl 2-oxo-2-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate.

Molecular Properties

Compound Namephenyl 2-oxo-2-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate
PubChem CID166696613
Molecular FormulaC15H14N2O6
Molecular Weight318.28 g/mol
Exact Mass318.09
IUPAC Namephenyl 2-oxo-2-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate
SMILESCN1C(=O)N(C)C(=O)C(C)(C(=O)C(=O)Oc2ccccc2)C1=O
InChIInChI=1S/C15H14N2O6/c1-15(12(20)16(2)14(22)17(3)13(15)21)10(18)11(19)23-9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyGLNXSIWOBNTFBM-UHFFFAOYSA-N
XLogP0.22
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-oxo-2-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate?
The IUPAC name of phenyl 2-oxo-2-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate (CID 166696613) is phenyl 2-oxo-2-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate.
What is the SMILES notation for phenyl 2-oxo-2-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate?
The canonical SMILES for phenyl 2-oxo-2-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate is CN1C(=O)N(C)C(=O)C(C)(C(=O)C(=O)Oc2ccccc2)C1=O.
What is the InChIKey of phenyl 2-oxo-2-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate?
The InChIKey is GLNXSIWOBNTFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-15(12(20)16(2)14(22)17(3)13(15)21)10(18)11(19)23-9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of phenyl 2-oxo-2-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate?
phenyl 2-oxo-2-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate has a molecular weight of 318.28 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-oxo-2-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate is sourced from PubChem (CID 166696613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).