1-pyridin-3-yl-1,3-diazinane-2,4,6-trione

C9H7N3O3 — CID 112597689

IUPAC1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(c2cccnc2)C(=O)N1
InChIInChI=1S/C9H7N3O3/c13-7-4-8(14)12(9(15)11-7)6-2-1-3-10-5-6/h1-3,5H,4H2,(H,11,13,15)
InChIKeyBYIMNGJNRFVCTR-UHFFFAOYSA-N
MW205.17 g/mol
LogP0.05
Rot. Bonds1

About 1-pyridin-3-yl-1,3-diazinane-2,4,6-trione

1-pyridin-3-yl-1,3-diazinane-2,4,6-trione (PubChem CID 112597689) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 1-pyridin-3-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
PubChem CID112597689
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(c2cccnc2)C(=O)N1
InChIInChI=1S/C9H7N3O3/c13-7-4-8(14)12(9(15)11-7)6-2-1-3-10-5-6/h1-3,5H,4H2,(H,11,13,15)
InChIKeyBYIMNGJNRFVCTR-UHFFFAOYSA-N
XLogP0.05
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-pyridin-3-yl-1,3-diazinane-2,4,6-trione (CID 112597689) is 1-pyridin-3-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-pyridin-3-yl-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(c2cccnc2)C(=O)N1.
What is the InChIKey of 1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is BYIMNGJNRFVCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c13-7-4-8(14)12(9(15)11-7)6-2-1-3-10-5-6/h1-3,5H,4H2,(H,11,13,15).
What are the key properties of 1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
1-pyridin-3-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 205.17 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112597689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).