5-[3-(dimethylamino)-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione

C10H9N3O5 — CID 90863942

IUPAC5-[3-(dimethylamino)-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione
SMILESCN(C)C1C(=O)C(=C2C(=O)NC(=O)NC2=O)C1=O
InChIInChI=1S/C10H9N3O5/c1-13(2)5-6(14)3(7(5)15)4-8(16)11-10(18)12-9(4)17/h5H,1-2H3,(H2,11,12,16,17,18)
InChIKeyXXZDNLLDSIESRP-UHFFFAOYSA-N
MW251.20 g/mol
LogP-2.27
Rot. Bonds1

About 5-[3-(dimethylamino)-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione

5-[3-(dimethylamino)-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 90863942) has the molecular formula C10H9N3O5 and a molecular weight of 251.20 g/mol. Its IUPAC name is 5-[3-(dimethylamino)-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[3-(dimethylamino)-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione
PubChem CID90863942
Molecular FormulaC10H9N3O5
Molecular Weight251.20 g/mol
Exact Mass251.05
IUPAC Name5-[3-(dimethylamino)-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione
SMILESCN(C)C1C(=O)C(=C2C(=O)NC(=O)NC2=O)C1=O
InChIInChI=1S/C10H9N3O5/c1-13(2)5-6(14)3(7(5)15)4-8(16)11-10(18)12-9(4)17/h5H,1-2H3,(H2,11,12,16,17,18)
InChIKeyXXZDNLLDSIESRP-UHFFFAOYSA-N
XLogP-2.27
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 5-2.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(dimethylamino)-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[3-(dimethylamino)-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione (CID 90863942) is 5-[3-(dimethylamino)-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[3-(dimethylamino)-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[3-(dimethylamino)-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione is CN(C)C1C(=O)C(=C2C(=O)NC(=O)NC2=O)C1=O.
What is the InChIKey of 5-[3-(dimethylamino)-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is XXZDNLLDSIESRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O5/c1-13(2)5-6(14)3(7(5)15)4-8(16)11-10(18)12-9(4)17/h5H,1-2H3,(H2,11,12,16,17,18).
What are the key properties of 5-[3-(dimethylamino)-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione?
5-[3-(dimethylamino)-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 251.20 g/mol, XLogP of -2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 90863942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).