methyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate

C15H12N2O5 — CID 177382032

IUPACmethyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C15H12N2O5/c1-22-14(20)10-7-5-9(6-8-10)3-2-4-11-12(18)16-15(21)17-13(11)19/h2-8H,1H3,(H2,16,17,18,19,21)/b3-2+
InChIKeyIQLGLZLIYUKSLY-NSCUHMNNSA-N
MW300.27 g/mol
LogP0.78
Rot. Bonds3

About methyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate

methyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate (PubChem CID 177382032) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is methyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate
PubChem CID177382032
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Namemethyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C15H12N2O5/c1-22-14(20)10-7-5-9(6-8-10)3-2-4-11-12(18)16-15(21)17-13(11)19/h2-8H,1H3,(H2,16,17,18,19,21)/b3-2+
InChIKeyIQLGLZLIYUKSLY-NSCUHMNNSA-N
XLogP0.78
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate (CID 177382032) is methyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of methyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate?
The InChIKey is IQLGLZLIYUKSLY-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-22-14(20)10-7-5-9(6-8-10)3-2-4-11-12(18)16-15(21)17-13(11)19/h2-8H,1H3,(H2,16,17,18,19,21)/b3-2+.
What are the key properties of methyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate?
methyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate has a molecular weight of 300.27 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]benzoate is sourced from PubChem (CID 177382032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).