1-(3-iodophenyl)cyclopentane-1-carboxylic acid

C12H13IO2 — CID 117047003

IUPAC1-(3-iodophenyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(I)c2)CCCC1
InChIInChI=1S/C12H13IO2/c13-10-5-3-4-9(8-10)12(11(14)15)6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,14,15)
InChIKeyQIJWRSQAVSWKIT-UHFFFAOYSA-N
MW316.14 g/mol
LogP3.19
Rot. Bonds2

About 1-(3-iodophenyl)cyclopentane-1-carboxylic acid

1-(3-iodophenyl)cyclopentane-1-carboxylic acid (PubChem CID 117047003) has the molecular formula C12H13IO2 and a molecular weight of 316.14 g/mol. Its IUPAC name is 1-(3-iodophenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-iodophenyl)cyclopentane-1-carboxylic acid
PubChem CID117047003
Molecular FormulaC12H13IO2
Molecular Weight316.14 g/mol
Exact Mass316.00
IUPAC Name1-(3-iodophenyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(I)c2)CCCC1
InChIInChI=1S/C12H13IO2/c13-10-5-3-4-9(8-10)12(11(14)15)6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,14,15)
InChIKeyQIJWRSQAVSWKIT-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3-iodophenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-iodophenyl)cyclopentane-1-carboxylic acid (CID 117047003) is 1-(3-iodophenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-iodophenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-iodophenyl)cyclopentane-1-carboxylic acid is O=C(O)C1(c2cccc(I)c2)CCCC1.
What is the InChIKey of 1-(3-iodophenyl)cyclopentane-1-carboxylic acid?
The InChIKey is QIJWRSQAVSWKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO2/c13-10-5-3-4-9(8-10)12(11(14)15)6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,14,15).
What are the key properties of 1-(3-iodophenyl)cyclopentane-1-carboxylic acid?
1-(3-iodophenyl)cyclopentane-1-carboxylic acid has a molecular weight of 316.14 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117047003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).