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

C37H30I6N4O12 — CID 165030329

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

di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,4,6-triiodophenol;(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 165030329) has the molecular formula C37H30I6N4O12 and a molecular weight of 1484.09 g/mol. Its IUPAC name is di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,4,6-triiodophenol;(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,4,6-triiodophenol;(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 165030329
• Molecular Formula: C37H30I6N4O12
• Molecular Weight: 1484.09 g/mol
• Exact Mass: 1483.61
• IUPAC Name: di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,4,6-triiodophenol;(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: O=C(O)C1C2CC3C(OC(=O)C31)C2O.O=C(Oc1c(I)cc(I)cc1I)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.Oc1c(I)cc(I)cc1I
• InChI: InChI=1S/C15H11I3O5.C9H10O5.C7H6N4O.C6H3I3O/c16-4-1-7(17)13(8(18)2-4)23-14(20)9-5-3-6-10(9)15(21)22-12(6)11(5)19;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;7-3-1-4(8)6(10)5(9)2-3/h1-2,5-6,9-12,19H,3H2;2-7,10H,1H2,(H,11,12);1-6H;1-2,10H
• InChIKey: MNYCHXVSPLPBJM-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 229.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1484.09
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,4,6-triiodophenol;(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,4,6-triiodophenol;(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 165030329) is di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,4,6-triiodophenol;(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

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

The canonical SMILES for di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,4,6-triiodophenol;(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(O)C1C2CC3C(OC(=O)C31)C2O.O=C(Oc1c(I)cc(I)cc1I)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.Oc1c(I)cc(I)cc1I.

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

The InChIKey is MNYCHXVSPLPBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11I3O5.C9H10O5.C7H6N4O.C6H3I3O/c16-4-1-7(17)13(8(18)2-4)23-14(20)9-5-3-6-10(9)15(21)22-12(6)11(5)19;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;7-3-1-4(8)6(10)5(9)2-3/h1-2,5-6,9-12,19H,3H2;2-7,10H,1H2,(H,11,12);1-6H;1-2,10H.

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

di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,4,6-triiodophenol;(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 1484.09 g/mol, XLogP of 5.62, 3 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;2,4,6-triiodophenol;(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 165030329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).