methyl 3-(iodomethyl)cyclopentane-1-carboxylate

C8H13IO2 — CID 126610923

IUPACmethyl 3-(iodomethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(CI)C1
InChIInChI=1S/C8H13IO2/c1-11-8(10)7-3-2-6(4-7)5-9/h6-7H,2-5H2,1H3
InChIKeyLBKHLIQYVFOABX-UHFFFAOYSA-N
MW268.09 g/mol
LogP2.01
Rot. Bonds2

About methyl 3-(iodomethyl)cyclopentane-1-carboxylate

methyl 3-(iodomethyl)cyclopentane-1-carboxylate (PubChem CID 126610923) has the molecular formula C8H13IO2 and a molecular weight of 268.09 g/mol. Its IUPAC name is methyl 3-(iodomethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(iodomethyl)cyclopentane-1-carboxylate
PubChem CID126610923
Molecular FormulaC8H13IO2
Molecular Weight268.09 g/mol
Exact Mass268.00
IUPAC Namemethyl 3-(iodomethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(CI)C1
InChIInChI=1S/C8H13IO2/c1-11-8(10)7-3-2-6(4-7)5-9/h6-7H,2-5H2,1H3
InChIKeyLBKHLIQYVFOABX-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.09
LogP ≤ 52.01
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 3-(iodomethyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-(iodomethyl)cyclopentane-1-carboxylate (CID 126610923) is methyl 3-(iodomethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-(iodomethyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-(iodomethyl)cyclopentane-1-carboxylate is COC(=O)C1CCC(CI)C1.
What is the InChIKey of methyl 3-(iodomethyl)cyclopentane-1-carboxylate?
The InChIKey is LBKHLIQYVFOABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IO2/c1-11-8(10)7-3-2-6(4-7)5-9/h6-7H,2-5H2,1H3.
What are the key properties of methyl 3-(iodomethyl)cyclopentane-1-carboxylate?
methyl 3-(iodomethyl)cyclopentane-1-carboxylate has a molecular weight of 268.09 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(iodomethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 126610923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).