5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C14H12N2O3 — CID 71510082

IUPAC5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C14H12N2O3/c1-9-5-7-10(8-6-9)3-2-4-11-12(17)15-14(19)16-13(11)18/h2-8H,1H3,(H2,15,16,17,18,19)/b3-2+
InChIKeyNXHOPKSWDPVXCP-NSCUHMNNSA-N
MW256.26 g/mol
LogP1.30
Rot. Bonds2

About 5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 71510082) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID71510082
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C14H12N2O3/c1-9-5-7-10(8-6-9)3-2-4-11-12(17)15-14(19)16-13(11)18/h2-8H,1H3,(H2,15,16,17,18,19)/b3-2+
InChIKeyNXHOPKSWDPVXCP-NSCUHMNNSA-N
XLogP1.30
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 71510082) is 5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is NXHOPKSWDPVXCP-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-9-5-7-10(8-6-9)3-2-4-11-12(17)15-14(19)16-13(11)18/h2-8H,1H3,(H2,15,16,17,18,19)/b3-2+.
What are the key properties of 5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 256.26 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 71510082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).