5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C11H8N2O5 — CID 5337602

IUPAC5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(O)c(O)c2)C(=O)N1
InChIInChI=1S/C11H8N2O5/c14-7-2-1-5(4-8(7)15)3-6-9(16)12-11(18)13-10(6)17/h1-4,14-15H,(H2,12,13,16,17,18)
InChIKeyPJCLRLDOILEINS-UHFFFAOYSA-N
MW248.19 g/mol
LogP-0.15
Rot. Bonds1

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

5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5337602) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is 5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5337602
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(O)c(O)c2)C(=O)N1
InChIInChI=1S/C11H8N2O5/c14-7-2-1-5(4-8(7)15)3-6-9(16)12-11(18)13-10(6)17/h1-4,14-15H,(H2,12,13,16,17,18)
InChIKeyPJCLRLDOILEINS-UHFFFAOYSA-N
XLogP-0.15
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 5337602) is 5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(O)c(O)c2)C(=O)N1.
What is the InChIKey of 5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is PJCLRLDOILEINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5/c14-7-2-1-5(4-8(7)15)3-6-9(16)12-11(18)13-10(6)17/h1-4,14-15H,(H2,12,13,16,17,18).
What are the key properties of 5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 248.19 g/mol, XLogP of -0.15, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5337602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).