5-(phenyliminomethyl)-1,3-diazinane-2,4,6-trione

C11H9N3O3 — CID 73333815

IUPAC5-(phenyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/c2ccccc2)C(=O)N1
InChIInChI=1S/C11H9N3O3/c15-9-8(10(16)14-11(17)13-9)6-12-7-4-2-1-3-5-7/h1-6,8H,(H2,13,14,15,16,17)/b12-6+
InChIKeyBIWSNRSYSGWOGC-WUXMJOGZSA-N
MW231.21 g/mol
LogP0.37
Rot. Bonds2

About 5-(phenyliminomethyl)-1,3-diazinane-2,4,6-trione

5-(phenyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 73333815) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 5-(phenyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(phenyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID73333815
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name5-(phenyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/c2ccccc2)C(=O)N1
InChIInChI=1S/C11H9N3O3/c15-9-8(10(16)14-11(17)13-9)6-12-7-4-2-1-3-5-7/h1-6,8H,(H2,13,14,15,16,17)/b12-6+
InChIKeyBIWSNRSYSGWOGC-WUXMJOGZSA-N
XLogP0.37
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(phenyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(phenyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 73333815) is 5-(phenyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(phenyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(phenyliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(/C=N/c2ccccc2)C(=O)N1.
What is the InChIKey of 5-(phenyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is BIWSNRSYSGWOGC-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H9N3O3/c15-9-8(10(16)14-11(17)13-9)6-12-7-4-2-1-3-5-7/h1-6,8H,(H2,13,14,15,16,17)/b12-6+.
What are the key properties of 5-(phenyliminomethyl)-1,3-diazinane-2,4,6-trione?
5-(phenyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 231.21 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 73333815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).