1-cyclooctyl-4-iodopyrrole-2-carboxylic acid

C13H18INO2 — CID 114603756

IUPAC1-cyclooctyl-4-iodopyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(I)cn1C1CCCCCCC1
InChIInChI=1S/C13H18INO2/c14-10-8-12(13(16)17)15(9-10)11-6-4-2-1-3-5-7-11/h8-9,11H,1-7H2,(H,16,17)
InChIKeyBZUSOLISLGUDCY-UHFFFAOYSA-N
MW347.20 g/mol
LogP4.08
Rot. Bonds2

About 1-cyclooctyl-4-iodopyrrole-2-carboxylic acid

1-cyclooctyl-4-iodopyrrole-2-carboxylic acid (PubChem CID 114603756) has the molecular formula C13H18INO2 and a molecular weight of 347.20 g/mol. Its IUPAC name is 1-cyclooctyl-4-iodopyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-cyclooctyl-4-iodopyrrole-2-carboxylic acid
PubChem CID114603756
Molecular FormulaC13H18INO2
Molecular Weight347.20 g/mol
Exact Mass347.04
IUPAC Name1-cyclooctyl-4-iodopyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(I)cn1C1CCCCCCC1
InChIInChI=1S/C13H18INO2/c14-10-8-12(13(16)17)15(9-10)11-6-4-2-1-3-5-7-11/h8-9,11H,1-7H2,(H,16,17)
InChIKeyBZUSOLISLGUDCY-UHFFFAOYSA-N
XLogP4.08
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 54.08
H-Bond Donors ≤ 51
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-cyclooctyl-4-iodopyrrole-2-carboxylic acid?
The IUPAC name of 1-cyclooctyl-4-iodopyrrole-2-carboxylic acid (CID 114603756) is 1-cyclooctyl-4-iodopyrrole-2-carboxylic acid.
What is the SMILES notation for 1-cyclooctyl-4-iodopyrrole-2-carboxylic acid?
The canonical SMILES for 1-cyclooctyl-4-iodopyrrole-2-carboxylic acid is O=C(O)c1cc(I)cn1C1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-4-iodopyrrole-2-carboxylic acid?
The InChIKey is BZUSOLISLGUDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO2/c14-10-8-12(13(16)17)15(9-10)11-6-4-2-1-3-5-7-11/h8-9,11H,1-7H2,(H,16,17).
What are the key properties of 1-cyclooctyl-4-iodopyrrole-2-carboxylic acid?
1-cyclooctyl-4-iodopyrrole-2-carboxylic acid has a molecular weight of 347.20 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-4-iodopyrrole-2-carboxylic acid is sourced from PubChem (CID 114603756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).