1,3-diazinane-2,4,6-trione;1,4-dioxidoquinoxaline-1,4-diium

C12H10N4O5 — CID 139038979

IUPAC1,3-diazinane-2,4,6-trione;1,4-dioxidoquinoxaline-1,4-diium
SMILESO=C1CC(=O)NC(=O)N1.[O-][n+]1cc[n+]([O-])c2ccccc21
InChIInChI=1S/C8H6N2O2.C4H4N2O3/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;7-2-1-3(8)6-4(9)5-2/h1-6H;1H2,(H2,5,6,7,8,9)
InChIKeyPOCJOSSPVQMXDH-UHFFFAOYSA-N
MW290.24 g/mol
LogP-1.15
Rot. Bonds

About 1,3-diazinane-2,4,6-trione;1,4-dioxidoquinoxaline-1,4-diium

1,3-diazinane-2,4,6-trione;1,4-dioxidoquinoxaline-1,4-diium (PubChem CID 139038979) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is 1,3-diazinane-2,4,6-trione;1,4-dioxidoquinoxaline-1,4-diium.

Molecular Properties

Compound Name1,3-diazinane-2,4,6-trione;1,4-dioxidoquinoxaline-1,4-diium
PubChem CID139038979
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Name1,3-diazinane-2,4,6-trione;1,4-dioxidoquinoxaline-1,4-diium
SMILESO=C1CC(=O)NC(=O)N1.[O-][n+]1cc[n+]([O-])c2ccccc21
InChIInChI=1S/C8H6N2O2.C4H4N2O3/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;7-2-1-3(8)6-4(9)5-2/h1-6H;1H2,(H2,5,6,7,8,9)
InChIKeyPOCJOSSPVQMXDH-UHFFFAOYSA-N
XLogP-1.15
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diazinane-2,4,6-trione;1,4-dioxidoquinoxaline-1,4-diium?
The IUPAC name of 1,3-diazinane-2,4,6-trione;1,4-dioxidoquinoxaline-1,4-diium (CID 139038979) is 1,3-diazinane-2,4,6-trione;1,4-dioxidoquinoxaline-1,4-diium.
What is the SMILES notation for 1,3-diazinane-2,4,6-trione;1,4-dioxidoquinoxaline-1,4-diium?
The canonical SMILES for 1,3-diazinane-2,4,6-trione;1,4-dioxidoquinoxaline-1,4-diium is O=C1CC(=O)NC(=O)N1.[O-][n+]1cc[n+]([O-])c2ccccc21.
What is the InChIKey of 1,3-diazinane-2,4,6-trione;1,4-dioxidoquinoxaline-1,4-diium?
The InChIKey is POCJOSSPVQMXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2.C4H4N2O3/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;7-2-1-3(8)6-4(9)5-2/h1-6H;1H2,(H2,5,6,7,8,9).
What are the key properties of 1,3-diazinane-2,4,6-trione;1,4-dioxidoquinoxaline-1,4-diium?
1,3-diazinane-2,4,6-trione;1,4-dioxidoquinoxaline-1,4-diium has a molecular weight of 290.24 g/mol, XLogP of -1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazinane-2,4,6-trione;1,4-dioxidoquinoxaline-1,4-diium is sourced from PubChem (CID 139038979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).