4,8-bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol

C14H12I2N2O6 — CID 54435598

About 4,8-bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol

4,8-bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol (PubChem CID 54435598) has the molecular formula C14H12I2N2O6 and a molecular weight of 558.07 g/mol. Its IUPAC name is 4,8-bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol.

Molecular Properties

• Compound Name: 4,8-bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
• PubChem CID: 54435598
• Molecular Formula: C14H12I2N2O6
• Molecular Weight: 558.07 g/mol
• Exact Mass: 557.88
• IUPAC Name: 4,8-bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
• SMILES: OC=c1c2c(O)n(CI)c(O)c2c(=CO)c2c(O)n(CI)c(O)c12
• InChI: InChI=1S/C14H12I2N2O6/c15-3-17-11(21)7-5(1-19)8-10(6(2-20)9(7)13(17)23)14(24)18(4-16)12(8)22/h1-2,19-24H,3-4H2/b5-1-,6-2+
• InChIKey: WKMXTUHOEFGOCT-SOSXVSKCSA-N
• XLogP: 1.80
• TPSA: 131.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.07
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol?

The IUPAC name of 4,8-bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol (CID 54435598) is 4,8-bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol.

What is the SMILES notation for 4,8-bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol?

The canonical SMILES for 4,8-bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol is OC=c1c2c(O)n(CI)c(O)c2c(=CO)c2c(O)n(CI)c(O)c12.

What is the InChIKey of 4,8-bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol?

The InChIKey is WKMXTUHOEFGOCT-SOSXVSKCSA-N. The full InChI is InChI=1S/C14H12I2N2O6/c15-3-17-11(21)7-5(1-19)8-10(6(2-20)9(7)13(17)23)14(24)18(4-16)12(8)22/h1-2,19-24H,3-4H2/b5-1-,6-2+.

What are the key properties of 4,8-bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol?

4,8-bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol has a molecular weight of 558.07 g/mol, XLogP of 1.80, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol is sourced from PubChem (CID 54435598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).