5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione

C13H13N3O3 — CID 144530702

About 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione

5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 144530702) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione
• PubChem CID: 144530702
• Molecular Formula: C13H13N3O3
• Molecular Weight: 259.26 g/mol
• Exact Mass: 259.10
• IUPAC Name: 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)C(=CC2NC3=CC=C2CCC3)C(=O)N1
• InChI: InChI=1S/C13H13N3O3/c17-11-9(12(18)16-13(19)15-11)6-10-7-2-1-3-8(14-10)5-4-7/h4-6,10,14H,1-3H2,(H2,15,16,17,18,19)
• InChIKey: NIJSAIGBTVTOTA-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	259.26
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 144530702) is 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=CC2NC3=CC=C2CCC3)C(=O)N1.

What is the InChIKey of 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione?

The InChIKey is NIJSAIGBTVTOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-11-9(12(18)16-13(19)15-11)6-10-7-2-1-3-8(14-10)5-4-7/h4-6,10,14H,1-3H2,(H2,15,16,17,18,19).

What are the key properties of 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione?

5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 259.26 g/mol, XLogP of 0.24, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 144530702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).