(5Z)-1-methyl-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C13H12N2O3 — CID 877881

IUPAC(5Z)-1-methyl-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc1
InChIInChI=1S/C13H12N2O3/c1-8-3-5-9(6-4-8)7-10-11(16)14-13(18)15(2)12(10)17/h3-7H,1-2H3,(H,14,16,18)/b10-7-
InChIKeyJPJWJZPIXBFQJZ-YFHOEESVSA-N
MW244.25 g/mol
LogP1.09
Rot. Bonds1

About (5Z)-1-methyl-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-methyl-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 877881) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (5Z)-1-methyl-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-methyl-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID877881
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(5Z)-1-methyl-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc1
InChIInChI=1S/C13H12N2O3/c1-8-3-5-9(6-4-8)7-10-11(16)14-13(18)15(2)12(10)17/h3-7H,1-2H3,(H,14,16,18)/b10-7-
InChIKeyJPJWJZPIXBFQJZ-YFHOEESVSA-N
XLogP1.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
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 (5Z)-1-methyl-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-methyl-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 877881) is (5Z)-1-methyl-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-methyl-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-methyl-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc1.
What is the InChIKey of (5Z)-1-methyl-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is JPJWJZPIXBFQJZ-YFHOEESVSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-8-3-5-9(6-4-8)7-10-11(16)14-13(18)15(2)12(10)17/h3-7H,1-2H3,(H,14,16,18)/b10-7-.
What are the key properties of (5Z)-1-methyl-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-methyl-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 244.25 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-methyl-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 877881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).