1-(4-iodophenyl)cyclopentane-1-carboxylate

C12H12IO2- — CID 6989662

IUPAC1-(4-iodophenyl)cyclopentane-1-carboxylate
SMILESO=C([O-])C1(c2ccc(I)cc2)CCCC1
InChIInChI=1S/C12H13IO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)/p-1
InChIKeySLQJYMQCVGGGCO-UHFFFAOYSA-M
MW315.13 g/mol
LogP1.85
Rot. Bonds2

About 1-(4-iodophenyl)cyclopentane-1-carboxylate

1-(4-iodophenyl)cyclopentane-1-carboxylate (PubChem CID 6989662) has the molecular formula C12H12IO2- and a molecular weight of 315.13 g/mol. Its IUPAC name is 1-(4-iodophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name1-(4-iodophenyl)cyclopentane-1-carboxylate
PubChem CID6989662
Molecular FormulaC12H12IO2-
Molecular Weight315.13 g/mol
Exact Mass314.99
IUPAC Name1-(4-iodophenyl)cyclopentane-1-carboxylate
SMILESO=C([O-])C1(c2ccc(I)cc2)CCCC1
InChIInChI=1S/C12H13IO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)/p-1
InChIKeySLQJYMQCVGGGCO-UHFFFAOYSA-M
XLogP1.85
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)cyclopentane-1-carboxylate?
The IUPAC name of 1-(4-iodophenyl)cyclopentane-1-carboxylate (CID 6989662) is 1-(4-iodophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for 1-(4-iodophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for 1-(4-iodophenyl)cyclopentane-1-carboxylate is O=C([O-])C1(c2ccc(I)cc2)CCCC1.
What is the InChIKey of 1-(4-iodophenyl)cyclopentane-1-carboxylate?
The InChIKey is SLQJYMQCVGGGCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13IO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)/p-1.
What are the key properties of 1-(4-iodophenyl)cyclopentane-1-carboxylate?
1-(4-iodophenyl)cyclopentane-1-carboxylate has a molecular weight of 315.13 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 6989662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).