11-(1,3-benzodioxol-5-yl)-5-iodo-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione

C20H11IN2O6 — CID 11191288

About 11-(1,3-benzodioxol-5-yl)-5-iodo-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione

11-(1,3-benzodioxol-5-yl)-5-iodo-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione (PubChem CID 11191288) has the molecular formula C20H11IN2O6 and a molecular weight of 502.22 g/mol. Its IUPAC name is 11-(1,3-benzodioxol-5-yl)-5-iodo-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione.

Molecular Properties

• Compound Name: 11-(1,3-benzodioxol-5-yl)-5-iodo-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione
• PubChem CID: 11191288
• Molecular Formula: C20H11IN2O6
• Molecular Weight: 502.22 g/mol
• Exact Mass: 501.97
• IUPAC Name: 11-(1,3-benzodioxol-5-yl)-5-iodo-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione
• SMILES: O=c1[nH][nH]c(=O)c2c(-c3ccc4c(c3)OCO4)c3c4c(cc(I)c3cc12)OCO4
• InChI: InChI=1S/C20H11IN2O6/c21-11-5-14-18(29-7-28-14)16-9(11)4-10-17(20(25)23-22-19(10)24)15(16)8-1-2-12-13(3-8)27-6-26-12/h1-5H,6-7H2,(H,22,24)(H,23,25)
• InChIKey: JCPXXWSPWGQXSN-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 102.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.22
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(1,3-benzodioxol-5-yl)-5-iodo-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione?

The IUPAC name of 11-(1,3-benzodioxol-5-yl)-5-iodo-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione (CID 11191288) is 11-(1,3-benzodioxol-5-yl)-5-iodo-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione.

What is the SMILES notation for 11-(1,3-benzodioxol-5-yl)-5-iodo-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione?

The canonical SMILES for 11-(1,3-benzodioxol-5-yl)-5-iodo-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione is O=c1[nH][nH]c(=O)c2c(-c3ccc4c(c3)OCO4)c3c4c(cc(I)c3cc12)OCO4.

What is the InChIKey of 11-(1,3-benzodioxol-5-yl)-5-iodo-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione?

The InChIKey is JCPXXWSPWGQXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11IN2O6/c21-11-5-14-18(29-7-28-14)16-9(11)4-10-17(20(25)23-22-19(10)24)15(16)8-1-2-12-13(3-8)27-6-26-12/h1-5H,6-7H2,(H,22,24)(H,23,25).

What are the key properties of 11-(1,3-benzodioxol-5-yl)-5-iodo-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione?

11-(1,3-benzodioxol-5-yl)-5-iodo-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione has a molecular weight of 502.22 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1,3-benzodioxol-5-yl)-5-iodo-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione is sourced from PubChem (CID 11191288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).