5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione

C11H9N3O4 — CID 73333822

IUPAC5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/c2cccc(O)c2)C(=O)N1
InChIInChI=1S/C11H9N3O4/c15-7-3-1-2-6(4-7)12-5-8-9(16)13-11(18)14-10(8)17/h1-5,8,15H,(H2,13,14,16,17,18)/b12-5+
InChIKeyVWMOHDARFHXOSY-LFYBBSHMSA-N
MW247.21 g/mol
LogP0.08
Rot. Bonds2

About 5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione

5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 73333822) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID73333822
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/c2cccc(O)c2)C(=O)N1
InChIInChI=1S/C11H9N3O4/c15-7-3-1-2-6(4-7)12-5-8-9(16)13-11(18)14-10(8)17/h1-5,8,15H,(H2,13,14,16,17,18)/b12-5+
InChIKeyVWMOHDARFHXOSY-LFYBBSHMSA-N
XLogP0.08
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione (CID 73333822) is 5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(/C=N/c2cccc(O)c2)C(=O)N1.
What is the InChIKey of 5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is VWMOHDARFHXOSY-LFYBBSHMSA-N. The full InChI is InChI=1S/C11H9N3O4/c15-7-3-1-2-6(4-7)12-5-8-9(16)13-11(18)14-10(8)17/h1-5,8,15H,(H2,13,14,16,17,18)/b12-5+.
What are the key properties of 5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione?
5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 247.21 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 73333822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).