5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione

C22H14N2O5 — CID 1069769

About 5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione

5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione (PubChem CID 1069769) has the molecular formula C22H14N2O5 and a molecular weight of 386.36 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
• PubChem CID: 1069769
• Molecular Formula: C22H14N2O5
• Molecular Weight: 386.36 g/mol
• Exact Mass: 386.09
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2cccc3ccccc23)C(=O)C1=Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H14N2O5/c25-20-16(10-13-8-9-18-19(11-13)29-12-28-18)21(26)24(22(27)23-20)17-7-3-5-14-4-1-2-6-15(14)17/h1-11H,12H2,(H,23,25,27)
• InChIKey: KTDFLQWJYAXXFF-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.36
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione (CID 1069769) is 5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc3ccccc23)C(=O)C1=Cc1ccc2c(c1)OCO2.

What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?

The InChIKey is KTDFLQWJYAXXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O5/c25-20-16(10-13-8-9-18-19(11-13)29-12-28-18)21(26)24(22(27)23-20)17-7-3-5-14-4-1-2-6-15(14)17/h1-11H,12H2,(H,23,25,27).

What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?

5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 386.36 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1069769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).