1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione

C9H8N4O3 — CID 106898351

IUPAC1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(Cc2cccnn2)C(=O)N1
InChIInChI=1S/C9H8N4O3/c14-7-4-8(15)13(9(16)11-7)5-6-2-1-3-10-12-6/h1-3H,4-5H2,(H,11,14,16)
InChIKeyZWZDWZXQUVEURQ-UHFFFAOYSA-N
MW220.19 g/mol
LogP-0.55
Rot. Bonds2

About 1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione

1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 106898351) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is 1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID106898351
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(Cc2cccnn2)C(=O)N1
InChIInChI=1S/C9H8N4O3/c14-7-4-8(15)13(9(16)11-7)5-6-2-1-3-10-12-6/h1-3H,4-5H2,(H,11,14,16)
InChIKeyZWZDWZXQUVEURQ-UHFFFAOYSA-N
XLogP-0.55
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 106898351) is 1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(Cc2cccnn2)C(=O)N1.
What is the InChIKey of 1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZWZDWZXQUVEURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c14-7-4-8(15)13(9(16)11-7)5-6-2-1-3-10-12-6/h1-3H,4-5H2,(H,11,14,16).
What are the key properties of 1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione?
1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 220.19 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridazin-3-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 106898351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).