3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile

C11H7N3O3 — CID 112597673

IUPAC3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
SMILESN#Cc1cccc(N2C(=O)CC(=O)NC2=O)c1
InChIInChI=1S/C11H7N3O3/c12-6-7-2-1-3-8(4-7)14-10(16)5-9(15)13-11(14)17/h1-4H,5H2,(H,13,15,17)
InChIKeyUHKASDFLLNMYHZ-UHFFFAOYSA-N
MW229.19 g/mol
LogP0.53
Rot. Bonds1

About 3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile

3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile (PubChem CID 112597673) has the molecular formula C11H7N3O3 and a molecular weight of 229.19 g/mol. Its IUPAC name is 3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
PubChem CID112597673
Molecular FormulaC11H7N3O3
Molecular Weight229.19 g/mol
Exact Mass229.05
IUPAC Name3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
SMILESN#Cc1cccc(N2C(=O)CC(=O)NC2=O)c1
InChIInChI=1S/C11H7N3O3/c12-6-7-2-1-3-8(4-7)14-10(16)5-9(15)13-11(14)17/h1-4H,5H2,(H,13,15,17)
InChIKeyUHKASDFLLNMYHZ-UHFFFAOYSA-N
XLogP0.53
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile?
The IUPAC name of 3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile (CID 112597673) is 3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile.
What is the SMILES notation for 3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile?
The canonical SMILES for 3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile is N#Cc1cccc(N2C(=O)CC(=O)NC2=O)c1.
What is the InChIKey of 3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile?
The InChIKey is UHKASDFLLNMYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3/c12-6-7-2-1-3-8(4-7)14-10(16)5-9(15)13-11(14)17/h1-4H,5H2,(H,13,15,17).
What are the key properties of 3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile?
3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile has a molecular weight of 229.19 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile is sourced from PubChem (CID 112597673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).