methyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate

C11H11IO2 — CID 135075482

IUPACmethyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
SMILESCOC(=O)C12C3C4CC(C5C4C51I)C32
InChIInChI=1S/C11H11IO2/c1-14-9(13)10-5-3-2-4(6(5)10)8-7(3)11(8,10)12/h3-8H,2H2,1H3
InChIKeyDAKJEXCZBYLGBB-UHFFFAOYSA-N
MW302.11 g/mol
LogP1.47
Rot. Bonds1

About methyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate

methyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate (PubChem CID 135075482) has the molecular formula C11H11IO2 and a molecular weight of 302.11 g/mol. Its IUPAC name is methyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
PubChem CID135075482
Molecular FormulaC11H11IO2
Molecular Weight302.11 g/mol
Exact Mass301.98
IUPAC Namemethyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
SMILESCOC(=O)C12C3C4CC(C5C4C51I)C32
InChIInChI=1S/C11H11IO2/c1-14-9(13)10-5-3-2-4(6(5)10)8-7(3)11(8,10)12/h3-8H,2H2,1H3
InChIKeyDAKJEXCZBYLGBB-UHFFFAOYSA-N
XLogP1.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate?
The IUPAC name of methyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate (CID 135075482) is methyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate.
What is the SMILES notation for methyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate?
The canonical SMILES for methyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate is COC(=O)C12C3C4CC(C5C4C51I)C32.
What is the InChIKey of methyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate?
The InChIKey is DAKJEXCZBYLGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO2/c1-14-9(13)10-5-3-2-4(6(5)10)8-7(3)11(8,10)12/h3-8H,2H2,1H3.
What are the key properties of methyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate?
methyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate has a molecular weight of 302.11 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate is sourced from PubChem (CID 135075482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).