6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate

C15H12I3O4- — CID 140821743

IUPAC6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OC1CC2CC(C(=O)[O-])C1C2)c1cc(I)cc(I)c1I
InChIInChI=1S/C15H13I3O4/c16-7-4-10(13(18)11(17)5-7)15(21)22-12-3-6-1-8(12)9(2-6)14(19)20/h4-6,8-9,12H,1-3H2,(H,19,20)/p-1
InChIKeyJIFRCVMBGZBXQS-UHFFFAOYSA-M
MW636.97 g/mol
LogP2.82
Rot. Bonds3

About 6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate

6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 140821743) has the molecular formula C15H12I3O4- and a molecular weight of 636.97 g/mol. Its IUPAC name is 6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate
PubChem CID140821743
Molecular FormulaC15H12I3O4-
Molecular Weight636.97 g/mol
Exact Mass636.79
IUPAC Name6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OC1CC2CC(C(=O)[O-])C1C2)c1cc(I)cc(I)c1I
InChIInChI=1S/C15H13I3O4/c16-7-4-10(13(18)11(17)5-7)15(21)22-12-3-6-1-8(12)9(2-6)14(19)20/h4-6,8-9,12H,1-3H2,(H,19,20)/p-1
InChIKeyJIFRCVMBGZBXQS-UHFFFAOYSA-M
XLogP2.82
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.97
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate (CID 140821743) is 6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate is O=C(OC1CC2CC(C(=O)[O-])C1C2)c1cc(I)cc(I)c1I.
What is the InChIKey of 6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JIFRCVMBGZBXQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13I3O4/c16-7-4-10(13(18)11(17)5-7)15(21)22-12-3-6-1-8(12)9(2-6)14(19)20/h4-6,8-9,12H,1-3H2,(H,19,20)/p-1.
What are the key properties of 6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate?
6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 636.97 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 140821743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).