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

C15H12N2O5 — CID 177382033

IUPAC[4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C15H12N2O5/c1-9(18)22-11-7-5-10(6-8-11)3-2-4-12-13(19)16-15(21)17-14(12)20/h2-8H,1H3,(H2,16,17,19,20,21)/b3-2+
InChIKeySMJKLALFWRGOAV-NSCUHMNNSA-N
MW300.27 g/mol
LogP0.92
Rot. Bonds3

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

[4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]phenyl] acetate (PubChem CID 177382033) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is [4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]phenyl] acetate
PubChem CID177382033
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name[4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C15H12N2O5/c1-9(18)22-11-7-5-10(6-8-11)3-2-4-12-13(19)16-15(21)17-14(12)20/h2-8H,1H3,(H2,16,17,19,20,21)/b3-2+
InChIKeySMJKLALFWRGOAV-NSCUHMNNSA-N
XLogP0.92
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 ≤ 50.92
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]phenyl] acetate (CID 177382033) is [4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of [4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]phenyl] acetate?
The InChIKey is SMJKLALFWRGOAV-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-9(18)22-11-7-5-10(6-8-11)3-2-4-12-13(19)16-15(21)17-14(12)20/h2-8H,1H3,(H2,16,17,19,20,21)/b3-2+.
What are the key properties of [4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]phenyl] acetate?
[4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]phenyl] acetate has a molecular weight of 300.27 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 177382033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).