(3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate

C10H13IO3 — CID 148704142

IUPAC(3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate
SMILESCOC(=O)OC12CC3CC(I)(C1)C3C2
InChIInChI=1S/C10H13IO3/c1-13-8(12)14-9-2-6-3-10(11,5-9)7(6)4-9/h6-7H,2-5H2,1H3
InChIKeyNVYBTUDIGJVGHE-UHFFFAOYSA-N
MW308.12 g/mol
LogP2.52
Rot. Bonds1

About (3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate

(3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate (PubChem CID 148704142) has the molecular formula C10H13IO3 and a molecular weight of 308.12 g/mol. Its IUPAC name is (3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate.

Molecular Properties

Compound Name(3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate
PubChem CID148704142
Molecular FormulaC10H13IO3
Molecular Weight308.12 g/mol
Exact Mass307.99
IUPAC Name(3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate
SMILESCOC(=O)OC12CC3CC(I)(C1)C3C2
InChIInChI=1S/C10H13IO3/c1-13-8(12)14-9-2-6-3-10(11,5-9)7(6)4-9/h6-7H,2-5H2,1H3
InChIKeyNVYBTUDIGJVGHE-UHFFFAOYSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate?
The IUPAC name of (3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate (CID 148704142) is (3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate.
What is the SMILES notation for (3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate?
The canonical SMILES for (3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate is COC(=O)OC12CC3CC(I)(C1)C3C2.
What is the InChIKey of (3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate?
The InChIKey is NVYBTUDIGJVGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO3/c1-13-8(12)14-9-2-6-3-10(11,5-9)7(6)4-9/h6-7H,2-5H2,1H3.
What are the key properties of (3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate?
(3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate has a molecular weight of 308.12 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate is sourced from PubChem (CID 148704142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).