di(imidazol-1-yl)methanone;2,6-diiodobenzene-1,4-diol;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

C37H32I4N4O14 — CID 165005096

About di(imidazol-1-yl)methanone;2,6-diiodobenzene-1,4-diol;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

di(imidazol-1-yl)methanone;2,6-diiodobenzene-1,4-diol;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (PubChem CID 165005096) has the molecular formula C37H32I4N4O14 and a molecular weight of 1264.29 g/mol. Its IUPAC name is di(imidazol-1-yl)methanone;2,6-diiodobenzene-1,4-diol;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.

Molecular Properties

• Compound Name: di(imidazol-1-yl)methanone;2,6-diiodobenzene-1,4-diol;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
• PubChem CID: 165005096
• Molecular Formula: C37H32I4N4O14
• Molecular Weight: 1264.29 g/mol
• Exact Mass: 1263.81
• IUPAC Name: di(imidazol-1-yl)methanone;2,6-diiodobenzene-1,4-diol;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
• SMILES: O=C(O)C1C2CC3C(OC(=O)C31)C2O.O=C(Oc1cc(I)c(O)c(I)c1)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.Oc1cc(I)c(O)c(I)c1
• InChI: InChI=1S/C15H12I2O6.C9H10O5.C7H6N4O.C6H4I2O2/c16-7-1-4(2-8(17)12(7)19)22-14(20)9-5-3-6-10(9)15(21)23-13(6)11(5)18;10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6;12-7(10-3-1-8-5-10)11-4-2-9-6-11;7-4-1-3(9)2-5(8)6(4)10/h1-2,5-6,9-11,13,18-19H,3H2;2-7,10H,1H2,(H,11,12);1-6H;1-2,9-10H
• InChIKey: IVIHBJBDJOPJOJ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 270.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.29
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of di(imidazol-1-yl)methanone;2,6-diiodobenzene-1,4-diol;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?

The IUPAC name of di(imidazol-1-yl)methanone;2,6-diiodobenzene-1,4-diol;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (CID 165005096) is di(imidazol-1-yl)methanone;2,6-diiodobenzene-1,4-diol;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.

What is the SMILES notation for di(imidazol-1-yl)methanone;2,6-diiodobenzene-1,4-diol;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?

The canonical SMILES for di(imidazol-1-yl)methanone;2,6-diiodobenzene-1,4-diol;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is O=C(O)C1C2CC3C(OC(=O)C31)C2O.O=C(Oc1cc(I)c(O)c(I)c1)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.Oc1cc(I)c(O)c(I)c1.

What is the InChIKey of di(imidazol-1-yl)methanone;2,6-diiodobenzene-1,4-diol;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?

The InChIKey is IVIHBJBDJOPJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12I2O6.C9H10O5.C7H6N4O.C6H4I2O2/c16-7-1-4(2-8(17)12(7)19)22-14(20)9-5-3-6-10(9)15(21)23-13(6)11(5)18;10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6;12-7(10-3-1-8-5-10)11-4-2-9-6-11;7-4-1-3(9)2-5(8)6(4)10/h1-2,5-6,9-11,13,18-19H,3H2;2-7,10H,1H2,(H,11,12);1-6H;1-2,9-10H.

What are the key properties of di(imidazol-1-yl)methanone;2,6-diiodobenzene-1,4-diol;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?

di(imidazol-1-yl)methanone;2,6-diiodobenzene-1,4-diol;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid has a molecular weight of 1264.29 g/mol, XLogP of 3.82, 3 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for di(imidazol-1-yl)methanone;2,6-diiodobenzene-1,4-diol;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is sourced from PubChem (CID 165005096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).