ethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate

C15H14N2O6 — CID 2067554

IUPACethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C15H14N2O6/c1-2-22-12(18)8-23-10-5-3-9(4-6-10)7-11-13(19)16-15(21)17-14(11)20/h3-7H,2,8H2,1H3,(H2,16,17,19,20,21)
InChIKeyAIMJUAHUJJJEAW-UHFFFAOYSA-N
MW318.29 g/mol
LogP0.38
Rot. Bonds5

About ethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate

ethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate (PubChem CID 2067554) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is ethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
PubChem CID2067554
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Nameethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C15H14N2O6/c1-2-22-12(18)8-23-10-5-3-9(4-6-10)7-11-13(19)16-15(21)17-14(11)20/h3-7H,2,8H2,1H3,(H2,16,17,19,20,21)
InChIKeyAIMJUAHUJJJEAW-UHFFFAOYSA-N
XLogP0.38
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate (CID 2067554) is ethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate is CCOC(=O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of ethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
The InChIKey is AIMJUAHUJJJEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-2-22-12(18)8-23-10-5-3-9(4-6-10)7-11-13(19)16-15(21)17-14(11)20/h3-7H,2,8H2,1H3,(H2,16,17,19,20,21).
What are the key properties of ethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
ethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 318.29 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 2067554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).